Methyl 3,7-diacetoxy-12-hydroxycholan-24-oate

3α,7α-Diacetoxy-12α-hydroxy-5β-cholan-24-oic acid methyl ester
Cholan-24-oic acid, 3,7-bis(acetyloxy)-12-hydroxy-, methyl ester, (3α,5β,7α,12α)-
Cholic acid, methyl ester, 3,7-diacetate
Methyl (3α,5β,7α,12α)-3,7-bis(acetyloxy)-12-hydroxycholan-24-oate
Methyl 3,7-di-O-acetylcholate

Property	Value
InChI2D key string chemrof:inchi2d_key_string	VKXXPYARELKQOY-CXFLVZIOSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C29H46O7/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(32)29(21,22)5)28(4)12-11-20(35-17(2)30)13-19(28)14-24(27)36-18(3)31/h16,19-25,27,32H,7-15H2,1-6H3/t16-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string	COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
IUPAC name chemrof:IUPAC_name	3α,7α-Diacetoxy-12α-hydroxy-5β-cholan-24-oic acid methyl ester
Molecular formula chemrof:molecular_formula	C29H46O7
Molecular mass chemrof:molecular_mass	506.68
Monoisotopic mass chemrof:monoisotopic_mass	506.324354
SMILES string chemrof:smiles_string	COC(=O)CCC(C)C1CCC2C3C(OC(C)=O)CC4CC(OC(C)=O)CCC4(C)C3CC(O)C12C

Where 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.

Resource	URL	Recorded by
CAS Common Chemistry	https://commonchemistry.cas.org/detail?cas_rn=3749-87-9	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.021.047	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID80958595	enrich_references.pubchem_identifier_url
ebi.ac.uk	https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL204578	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/YCR52U8KSM	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J28.126C	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/107458	enrich_references.pubchem_compound
wikidata.org	https://www.wikidata.org/wiki/Q82939120	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
4bec1e1d-91e8-491e-a4c2-45f3745f51d7	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
572d9122-4dcb-44f8-b669-99fca8c67c53	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
711a6cbf-4c95-48b6-acd5-3de04b6a1b90	Environmental → Air → Indoor	EF 3.1	kg	2
9d61fc04-fc15-4414-a699-7a2c2173bd49	Environmental → Air → Long-term	EF 3.1	kg	0
e195cef2-9c4b-43cd-bfd1-6705d1ddd7e8	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
9c75c40e-13c3-45d7-993f-b65ce85e1f1b	Environmental → Air → Unknown	EF 3.1	kg	2
9efa6fd5-3d49-44c6-a48b-b1a8d2650dc8	Environmental → Ground → Agricultural	EF 3.1	kg	2
f050563c-202a-4405-b84b-782ef7ee1da4	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
be3bc881-10f2-4c74-8828-47a830b63598	Environmental → Ground → Unknown	EF 3.1	kg	2
a342294e-4153-40a5-8a32-ea7a8b45e614	Environmental → Water → Long-term	EF 3.1	kg	0
1f51513e-bec2-43a5-8748-3d3f5a633b4e	Environmental → Water → Ocean	EF 3.1	kg	2
039208b4-f925-4713-980b-b374062b3113	Environmental → Water → Surface water	EF 3.1	kg	2
b7b93de0-dbc7-4aad-ae38-5ebfd7e512d4	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (56 changes)

Open the changes page

Flow object JSON

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      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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      "provenance": {
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  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
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  ]
}

Methyl 3,7-diacetoxy-12-hydroxycholan-24-oate

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

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