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

C43H60O3 — CID 166448621

IUPAC[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(4-benzoylphenyl)propanoate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCc5ccc(C(=O)c6ccccc6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C43H60O3/c1-29(2)10-9-11-30(3)37-21-22-38-36-20-19-34-28-35(24-26-42(34,4)39(36)25-27-43(37,38)5)46-40(44)23-16-31-14-17-33(18-15-31)41(45)32-12-7-6-8-13-32/h6-8,12-15,17-18,29-30,34-39H,9-11,16,19-28H2,1-5H3/t30-,34+,35-,36+,37-,38+,39+,42+,43-/m1/s1
InChIKeyQPUNSVSPUUKEPU-ZYIDKSLRSA-N
MW624.95 g/mol
LogP10.88
Rot. Bonds11

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

[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(4-benzoylphenyl)propanoate (PubChem CID 166448621) has the molecular formula C43H60O3 and a molecular weight of 624.95 g/mol. Its IUPAC name is [(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(4-benzoylphenyl)propanoate.

Molecular Properties

Compound Name[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(4-benzoylphenyl)propanoate
PubChem CID166448621
Molecular FormulaC43H60O3
Molecular Weight624.95 g/mol
Exact Mass624.45
IUPAC Name[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(4-benzoylphenyl)propanoate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCc5ccc(C(=O)c6ccccc6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C43H60O3/c1-29(2)10-9-11-30(3)37-21-22-38-36-20-19-34-28-35(24-26-42(34,4)39(36)25-27-43(37,38)5)46-40(44)23-16-31-14-17-33(18-15-31)41(45)32-12-7-6-8-13-32/h6-8,12-15,17-18,29-30,34-39H,9-11,16,19-28H2,1-5H3/t30-,34+,35-,36+,37-,38+,39+,42+,43-/m1/s1
InChIKeyQPUNSVSPUUKEPU-ZYIDKSLRSA-N
XLogP10.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.95
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(4-benzoylphenyl)propanoate?
The IUPAC name of [(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(4-benzoylphenyl)propanoate (CID 166448621) is [(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(4-benzoylphenyl)propanoate.
What is the SMILES notation for [(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(4-benzoylphenyl)propanoate?
The canonical SMILES for [(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(4-benzoylphenyl)propanoate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCc5ccc(C(=O)c6ccccc6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(4-benzoylphenyl)propanoate?
The InChIKey is QPUNSVSPUUKEPU-ZYIDKSLRSA-N. The full InChI is InChI=1S/C43H60O3/c1-29(2)10-9-11-30(3)37-21-22-38-36-20-19-34-28-35(24-26-42(34,4)39(36)25-27-43(37,38)5)46-40(44)23-16-31-14-17-33(18-15-31)41(45)32-12-7-6-8-13-32/h6-8,12-15,17-18,29-30,34-39H,9-11,16,19-28H2,1-5H3/t30-,34+,35-,36+,37-,38+,39+,42+,43-/m1/s1.
What are the key properties of [(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(4-benzoylphenyl)propanoate?
[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(4-benzoylphenyl)propanoate has a molecular weight of 624.95 g/mol, XLogP of 10.88, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(4-benzoylphenyl)propanoate is sourced from PubChem (CID 166448621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).