4-acetyl-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexane-1,5-dione

C27H40O5 — CID 86734285

IUPAC4-acetyl-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexane-1,5-dione
SMILESCC(=O)C(CCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C)C(C)=O
InChIInChI=1S/C27H40O5/c1-15(28)19(16(2)29)7-10-23(31)22-9-8-21-20-6-5-17-13-18(30)11-12-26(17,3)25(20)24(32)14-27(21,22)4/h17-22,25,30H,5-14H2,1-4H3/t17-,18+,20-,21-,22+,25+,26-,27-/m0/s1
InChIKeyICROQAPJXPTUBU-NPWXNKLMSA-N
MW444.61 g/mol
LogP4.33
Rot. Bonds6

About 4-acetyl-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexane-1,5-dione

4-acetyl-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexane-1,5-dione (PubChem CID 86734285) has the molecular formula C27H40O5 and a molecular weight of 444.61 g/mol. Its IUPAC name is 4-acetyl-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexane-1,5-dione.

Molecular Properties

Compound Name4-acetyl-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexane-1,5-dione
PubChem CID86734285
Molecular FormulaC27H40O5
Molecular Weight444.61 g/mol
Exact Mass444.29
IUPAC Name4-acetyl-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexane-1,5-dione
SMILESCC(=O)C(CCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C)C(C)=O
InChIInChI=1S/C27H40O5/c1-15(28)19(16(2)29)7-10-23(31)22-9-8-21-20-6-5-17-13-18(30)11-12-26(17,3)25(20)24(32)14-27(21,22)4/h17-22,25,30H,5-14H2,1-4H3/t17-,18+,20-,21-,22+,25+,26-,27-/m0/s1
InChIKeyICROQAPJXPTUBU-NPWXNKLMSA-N
XLogP4.33
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-acetyl-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexane-1,5-dione with MolForge

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Related Compounds

3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 11272
(3S,10S,13S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 176996177
(3R,8S,10S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;methane
CID 142329984
[2-[(3R,5S,8S,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124514936
methyl (3S,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 86733144
acetyloxymethyl (3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 86733135
(3R,5R,8R,9R,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 124909931
(3R,5R,8S,9R,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 58857085
(3R,5R,8S,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 22294396
(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-17-[3-(pyridin-3-ylmethylsulfanyl)propanoyl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 86734299
(4R)-4-[(3S,5R,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5283927
2-[(3R,5R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 91746648

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexane-1,5-dione?
The IUPAC name of 4-acetyl-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexane-1,5-dione (CID 86734285) is 4-acetyl-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexane-1,5-dione.
What is the SMILES notation for 4-acetyl-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexane-1,5-dione?
The canonical SMILES for 4-acetyl-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexane-1,5-dione is CC(=O)C(CCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C)C(C)=O.
What is the InChIKey of 4-acetyl-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexane-1,5-dione?
The InChIKey is ICROQAPJXPTUBU-NPWXNKLMSA-N. The full InChI is InChI=1S/C27H40O5/c1-15(28)19(16(2)29)7-10-23(31)22-9-8-21-20-6-5-17-13-18(30)11-12-26(17,3)25(20)24(32)14-27(21,22)4/h17-22,25,30H,5-14H2,1-4H3/t17-,18+,20-,21-,22+,25+,26-,27-/m0/s1.
What are the key properties of 4-acetyl-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexane-1,5-dione?
4-acetyl-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexane-1,5-dione has a molecular weight of 444.61 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexane-1,5-dione is sourced from PubChem (CID 86734285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).