methyl (5S,8S,9S,10R,13S,14S)-13-methyl-1,7,16-trioxo-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylate

C20H26O5 — CID 11110772

IUPACmethyl (5S,8S,9S,10R,13S,14S)-13-methyl-1,7,16-trioxo-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylate
SMILESCOC(=O)[C@]12C(=O)CCC[C@H]1CC(=O)[C@H]1[C@@H]3CC(=O)C[C@]3(C)CC[C@@H]12
InChIInChI=1S/C20H26O5/c1-19-7-6-13-17(14(19)9-12(21)10-19)15(22)8-11-4-3-5-16(23)20(11,13)18(24)25-2/h11,13-14,17H,3-10H2,1-2H3/t11-,13-,14-,17+,19-,20+/m0/s1
InChIKeyVPWZRVHQJHYROP-PSLYOXFASA-N
MW346.42 g/mol
LogP2.50
Rot. Bonds1

About methyl (5S,8S,9S,10R,13S,14S)-13-methyl-1,7,16-trioxo-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylate

methyl (5S,8S,9S,10R,13S,14S)-13-methyl-1,7,16-trioxo-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylate (PubChem CID 11110772) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is methyl (5S,8S,9S,10R,13S,14S)-13-methyl-1,7,16-trioxo-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylate.

Molecular Properties

Compound Namemethyl (5S,8S,9S,10R,13S,14S)-13-methyl-1,7,16-trioxo-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylate
PubChem CID11110772
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Namemethyl (5S,8S,9S,10R,13S,14S)-13-methyl-1,7,16-trioxo-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylate
SMILESCOC(=O)[C@]12C(=O)CCC[C@H]1CC(=O)[C@H]1[C@@H]3CC(=O)C[C@]3(C)CC[C@@H]12
InChIInChI=1S/C20H26O5/c1-19-7-6-13-17(14(19)9-12(21)10-19)15(22)8-11-4-3-5-16(23)20(11,13)18(24)25-2/h11,13-14,17H,3-10H2,1-2H3/t11-,13-,14-,17+,19-,20+/m0/s1
InChIKeyVPWZRVHQJHYROP-PSLYOXFASA-N
XLogP2.50
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (5S,8S,9S,10R,13S,14S)-13-methyl-1,7,16-trioxo-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylate with MolForge

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Related Compounds

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Dehydrocholate Sodium
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7b-Hydroxy-3-oxo-5b-cholanoic acid
CID 22833531
4-[(5S,10R,13R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 16758101
(4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 6602440
23(S)-Methyl-3,7-diketo-5beta-cholan-24-oic acid
CID 90283905
3,7,12-Trioxocholan-24-oic acid
CID 2975
7,12-Dioxo-5beta-cholan-24-oic Acid
CID 5283916
Dehydrocholate
CID 11869222
methyl 3-[(1R,4aR,4bS,8aS,10aS)-4b,8,8,10a-tetramethyl-2-oxo-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]propanoate
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Methyl 3,6-dioxo-5alpha-cholan-24-oate
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Frequently Asked Questions

What is the IUPAC name of methyl (5S,8S,9S,10R,13S,14S)-13-methyl-1,7,16-trioxo-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylate?
The IUPAC name of methyl (5S,8S,9S,10R,13S,14S)-13-methyl-1,7,16-trioxo-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylate (CID 11110772) is methyl (5S,8S,9S,10R,13S,14S)-13-methyl-1,7,16-trioxo-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylate.
What is the SMILES notation for methyl (5S,8S,9S,10R,13S,14S)-13-methyl-1,7,16-trioxo-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylate?
The canonical SMILES for methyl (5S,8S,9S,10R,13S,14S)-13-methyl-1,7,16-trioxo-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylate is COC(=O)[C@]12C(=O)CCC[C@H]1CC(=O)[C@H]1[C@@H]3CC(=O)C[C@]3(C)CC[C@@H]12.
What is the InChIKey of methyl (5S,8S,9S,10R,13S,14S)-13-methyl-1,7,16-trioxo-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylate?
The InChIKey is VPWZRVHQJHYROP-PSLYOXFASA-N. The full InChI is InChI=1S/C20H26O5/c1-19-7-6-13-17(14(19)9-12(21)10-19)15(22)8-11-4-3-5-16(23)20(11,13)18(24)25-2/h11,13-14,17H,3-10H2,1-2H3/t11-,13-,14-,17+,19-,20+/m0/s1.
What are the key properties of methyl (5S,8S,9S,10R,13S,14S)-13-methyl-1,7,16-trioxo-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylate?
methyl (5S,8S,9S,10R,13S,14S)-13-methyl-1,7,16-trioxo-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylate has a molecular weight of 346.42 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,8S,9S,10R,13S,14S)-13-methyl-1,7,16-trioxo-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylate is sourced from PubChem (CID 11110772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).