[(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-benzoylphenyl)acetate

C36H44O4 — CID 9496967

IUPAC[(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-benzoylphenyl)acetate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)Cc5ccc(C(=O)c6ccccc6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C36H44O4/c1-23(37)30-15-16-31-29-14-13-27-22-28(17-19-35(27,2)32(29)18-20-36(30,31)3)40-33(38)21-24-9-11-26(12-10-24)34(39)25-7-5-4-6-8-25/h4-12,27-32H,13-22H2,1-3H3/t27-,28-,29-,30+,31-,32-,35-,36+/m0/s1
InChIKeyGGZOOOUVVHLXBS-RKWXFARJSA-N
MW540.74 g/mol
LogP7.62
Rot. Bonds6

About [(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-benzoylphenyl)acetate

[(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-benzoylphenyl)acetate (PubChem CID 9496967) has the molecular formula C36H44O4 and a molecular weight of 540.74 g/mol. Its IUPAC name is [(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-benzoylphenyl)acetate.

Molecular Properties

Compound Name[(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-benzoylphenyl)acetate
PubChem CID9496967
Molecular FormulaC36H44O4
Molecular Weight540.74 g/mol
Exact Mass540.32
IUPAC Name[(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-benzoylphenyl)acetate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)Cc5ccc(C(=O)c6ccccc6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C36H44O4/c1-23(37)30-15-16-31-29-14-13-27-22-28(17-19-35(27,2)32(29)18-20-36(30,31)3)40-33(38)21-24-9-11-26(12-10-24)34(39)25-7-5-4-6-8-25/h4-12,27-32H,13-22H2,1-3H3/t27-,28-,29-,30+,31-,32-,35-,36+/m0/s1
InChIKeyGGZOOOUVVHLXBS-RKWXFARJSA-N
XLogP7.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.74
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-benzoylphenyl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-benzoylphenyl)acetate?
The IUPAC name of [(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-benzoylphenyl)acetate (CID 9496967) is [(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-benzoylphenyl)acetate.
What is the SMILES notation for [(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-benzoylphenyl)acetate?
The canonical SMILES for [(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-benzoylphenyl)acetate is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)Cc5ccc(C(=O)c6ccccc6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-benzoylphenyl)acetate?
The InChIKey is GGZOOOUVVHLXBS-RKWXFARJSA-N. The full InChI is InChI=1S/C36H44O4/c1-23(37)30-15-16-31-29-14-13-27-22-28(17-19-35(27,2)32(29)18-20-36(30,31)3)40-33(38)21-24-9-11-26(12-10-24)34(39)25-7-5-4-6-8-25/h4-12,27-32H,13-22H2,1-3H3/t27-,28-,29-,30+,31-,32-,35-,36+/m0/s1.
What are the key properties of [(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-benzoylphenyl)acetate?
[(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-benzoylphenyl)acetate has a molecular weight of 540.74 g/mol, XLogP of 7.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-benzoylphenyl)acetate is sourced from PubChem (CID 9496967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).