Phenesterin
fo-239edfac6fcadf9d
Identity
- Type
- Neutral molecule
- CAS
- 3546-10-9
- EC
- —
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 52 across every transformer
Structure
This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
11- 3β-Hydroxycholest-5-ene [p-[bis(2-chloroethyl)amino]phenyl]acetate
- Acetic acid, [p-[bis(2-chloroethyl)amino]phenyl]-, cholesteryl ester
- Cholest-5-en-3-ol (3β)-, 3-[4-[bis(2-chloroethyl)amino]benzeneacetate]
- Cholest-5-en-3-ol (3β)-, 4-[bis(2-chloroethyl)amino]benzeneacetate
- Cholesterol, [p-[bis(2-chloroethyl)amino]phenyl]acetate
- Cholesteryl p-bis(2-chloroethyl)aminophenylacetate
- Fenesterin
- Fenestrin
- NSC-104,469e
- Phenesterine
- Phenestrin
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | SPJCRMJCFSJKDE-ZWBUGVOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C39H59Cl2NO2/c1-27(2)7-6-8-28(3)34-15-16-35-33-14-11-30-26-32(17-19-38(30,4)36(33)18-20-39(34,35)5)44-37(43)25-29-9-12-31(13-10-29)42(23-21-40)24-22-41/h9-13,27-28,32-36H,6-8,14-26H2,1-5H3, InChI=1S/C39H59Cl2NO2/c1-27(2)7-6-8-28(3)34-15-16-35-33-14-11-30-26-32(17-19-38(30,4)36(33)18-20-39(34,35)5)44-37(43)25-29-9-12-31(13-10-29)42(23-21-40)24-22-41/h9-13,27-28,32-36H,6-8,14-26H2,1-5H3/t28-,32+,33+,34-,35+,36+,38+,39-/m1/s1 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CC5=CC=C(C=C5)N(CCCl)CCCl)C)C |
| IUPAC name chemrof:IUPAC_name | 2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester, 2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester, [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate, [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]ethanoate, [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate |
| Molecular formula chemrof:molecular_formula | C39H59Cl2NO2 |
| Molecular mass chemrof:molecular_mass | 644.812 |
| Monoisotopic mass chemrof:monoisotopic_mass | 643.392285 |
| SMILES string chemrof:smiles_string | CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)Cc5ccc(N(CCCl)CCCl)cc5)CCC4(C)C3CCC12C |
Known URLs
9Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.
Elementary flows
12| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 1f31729b-6556-11dd-ad8b-0800200c9a66 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-967b-0050c2490048 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-967a-0050c2490048 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-967c-0050c2490048 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 0 |
| fe0acd60-3ddc-11dd-9f79-0050c2490048 | Environmental → Air → Unknown | EF 3.1 | kg | 0 |
| fe0acd60-3ddc-11dd-9f77-0050c2490048 | Environmental → Ground → Agricultural | EF 3.1 | kg | 0 |
| fe0acd60-3ddc-11dd-9f7c-0050c2490048 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 0 |
| fe0acd60-3ddc-11dd-9f78-0050c2490048 | Environmental → Ground → Unknown | EF 3.1 | kg | 0 |
| fe0acd60-3ddc-11dd-9f7a-0050c2490048 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| fe0acd60-3ddc-11dd-9f7d-0050c2490048 | Environmental → Water → Ocean | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-967d-0050c2490048 | Environmental → Water → Surface water | EF 3.1 | kg | 0 |
| fe0acd60-3ddc-11dd-9f7b-0050c2490048 | Environmental → Water → Unknown | EF 3.1 | kg | 0 |
History
Everything that changed this substance (52 changes)
Full record
Flow object JSON
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"2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester",
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"[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]ethanoate",
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