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

C26H38O7 — CID 73356506

IUPAC[(3S,5R,8S,9S,10S,12S,13S,14S,17S)-3,12-diacetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3C(=O)[C@@H](OC(C)=O)[C@]12C
InChIInChI=1S/C26H38O7/c1-14(27)31-13-18-7-9-21-20-8-6-17-12-19(32-15(2)28)10-11-25(17,4)22(20)23(30)24(26(18,21)5)33-16(3)29/h17-22,24H,6-13H2,1-5H3/t17-,18-,19+,20+,21+,22-,24-,25+,26-/m1/s1
InChIKeyQXWKXJDVSDLUPT-BJDORAKJSA-N
MW462.58 g/mol
LogP3.86
Rot. Bonds4

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

[(3S,5R,8S,9S,10S,12S,13S,14S,17S)-3,12-diacetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl acetate (PubChem CID 73356506) has the molecular formula C26H38O7 and a molecular weight of 462.58 g/mol. Its IUPAC name is [(3S,5R,8S,9S,10S,12S,13S,14S,17S)-3,12-diacetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,5R,8S,9S,10S,12S,13S,14S,17S)-3,12-diacetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl acetate
PubChem CID73356506
Molecular FormulaC26H38O7
Molecular Weight462.58 g/mol
Exact Mass462.26
IUPAC Name[(3S,5R,8S,9S,10S,12S,13S,14S,17S)-3,12-diacetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3C(=O)[C@@H](OC(C)=O)[C@]12C
InChIInChI=1S/C26H38O7/c1-14(27)31-13-18-7-9-21-20-8-6-17-12-19(32-15(2)28)10-11-25(17,4)22(20)23(30)24(26(18,21)5)33-16(3)29/h17-22,24H,6-13H2,1-5H3/t17-,18-,19+,20+,21+,22-,24-,25+,26-/m1/s1
InChIKeyQXWKXJDVSDLUPT-BJDORAKJSA-N
XLogP3.86
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8S,9S,10S,12S,13S,14S,17S)-3,12-diacetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl acetate?
The IUPAC name of [(3S,5R,8S,9S,10S,12S,13S,14S,17S)-3,12-diacetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl acetate (CID 73356506) is [(3S,5R,8S,9S,10S,12S,13S,14S,17S)-3,12-diacetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl acetate.
What is the SMILES notation for [(3S,5R,8S,9S,10S,12S,13S,14S,17S)-3,12-diacetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl acetate?
The canonical SMILES for [(3S,5R,8S,9S,10S,12S,13S,14S,17S)-3,12-diacetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl acetate is CC(=O)OC[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3C(=O)[C@@H](OC(C)=O)[C@]12C.
What is the InChIKey of [(3S,5R,8S,9S,10S,12S,13S,14S,17S)-3,12-diacetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl acetate?
The InChIKey is QXWKXJDVSDLUPT-BJDORAKJSA-N. The full InChI is InChI=1S/C26H38O7/c1-14(27)31-13-18-7-9-21-20-8-6-17-12-19(32-15(2)28)10-11-25(17,4)22(20)23(30)24(26(18,21)5)33-16(3)29/h17-22,24H,6-13H2,1-5H3/t17-,18-,19+,20+,21+,22-,24-,25+,26-/m1/s1.
What are the key properties of [(3S,5R,8S,9S,10S,12S,13S,14S,17S)-3,12-diacetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl acetate?
[(3S,5R,8S,9S,10S,12S,13S,14S,17S)-3,12-diacetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl acetate has a molecular weight of 462.58 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8S,9S,10S,12S,13S,14S,17S)-3,12-diacetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl acetate is sourced from PubChem (CID 73356506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).