[(3S,5S,8S,9S,10S,13S,14S,17S)-17-benzoyloxy-10,13-dimethyl-7-methylidene-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate

C34H40O4 — CID 11868160

IUPAC[(3S,5S,8S,9S,10S,13S,14S,17S)-17-benzoyloxy-10,13-dimethyl-7-methylidene-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESC=C1C[C@H]2C[C@@H](OC(=O)c3ccccc3)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](OC(=O)c4ccccc4)CC[C@H]3[C@@H]12
InChIInChI=1S/C34H40O4/c1-22-20-25-21-26(37-31(35)23-10-6-4-7-11-23)16-18-33(25,2)28-17-19-34(3)27(30(22)28)14-15-29(34)38-32(36)24-12-8-5-9-13-24/h4-13,25-30H,1,14-21H2,2-3H3/t25-,26-,27-,28-,29-,30+,33-,34-/m0/s1
InChIKeyJHCBWMWBLGNBKR-IVOZQMMGSA-N
MW512.69 g/mol
LogP7.65
Rot. Bonds4

About [(3S,5S,8S,9S,10S,13S,14S,17S)-17-benzoyloxy-10,13-dimethyl-7-methylidene-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate

[(3S,5S,8S,9S,10S,13S,14S,17S)-17-benzoyloxy-10,13-dimethyl-7-methylidene-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 11868160) has the molecular formula C34H40O4 and a molecular weight of 512.69 g/mol. Its IUPAC name is [(3S,5S,8S,9S,10S,13S,14S,17S)-17-benzoyloxy-10,13-dimethyl-7-methylidene-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,5S,8S,9S,10S,13S,14S,17S)-17-benzoyloxy-10,13-dimethyl-7-methylidene-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID11868160
Molecular FormulaC34H40O4
Molecular Weight512.69 g/mol
Exact Mass512.29
IUPAC Name[(3S,5S,8S,9S,10S,13S,14S,17S)-17-benzoyloxy-10,13-dimethyl-7-methylidene-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESC=C1C[C@H]2C[C@@H](OC(=O)c3ccccc3)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](OC(=O)c4ccccc4)CC[C@H]3[C@@H]12
InChIInChI=1S/C34H40O4/c1-22-20-25-21-26(37-31(35)23-10-6-4-7-11-23)16-18-33(25,2)28-17-19-34(3)27(30(22)28)14-15-29(34)38-32(36)24-12-8-5-9-13-24/h4-13,25-30H,1,14-21H2,2-3H3/t25-,26-,27-,28-,29-,30+,33-,34-/m0/s1
InChIKeyJHCBWMWBLGNBKR-IVOZQMMGSA-N
XLogP7.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

[(3R,5R,8R,9R,10S,13R,14R,17S)-3-acetyloxy-10,13-dimethyl-7-methylidene-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 11867995
[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-8-hydroxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl] benzoate
CID 10596088
[(3S,5S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 163068965
[(3S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 122380168
[(10S,13R)-17-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 133269474
[(3S,8R,9S,10R,13S,14S,17S)-17-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 28816264
[(5S,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 11872176
[(5R,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 11867727
[(3R,5S,8S,9R,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 11896126
[(3S,5S,8R,9S,10S,12S,13S,14S,17S)-17-acetyl-12-benzoyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 99571809
[(3R,5R,8R,9S,10S,13R,14R,17R)-17-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125030690
[(3S,5S,8R,9S,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11891936

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8S,9S,10S,13S,14S,17S)-17-benzoyloxy-10,13-dimethyl-7-methylidene-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The IUPAC name of [(3S,5S,8S,9S,10S,13S,14S,17S)-17-benzoyloxy-10,13-dimethyl-7-methylidene-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate (CID 11868160) is [(3S,5S,8S,9S,10S,13S,14S,17S)-17-benzoyloxy-10,13-dimethyl-7-methylidene-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate.
What is the SMILES notation for [(3S,5S,8S,9S,10S,13S,14S,17S)-17-benzoyloxy-10,13-dimethyl-7-methylidene-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The canonical SMILES for [(3S,5S,8S,9S,10S,13S,14S,17S)-17-benzoyloxy-10,13-dimethyl-7-methylidene-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate is C=C1C[C@H]2C[C@@H](OC(=O)c3ccccc3)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](OC(=O)c4ccccc4)CC[C@H]3[C@@H]12.
What is the InChIKey of [(3S,5S,8S,9S,10S,13S,14S,17S)-17-benzoyloxy-10,13-dimethyl-7-methylidene-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The InChIKey is JHCBWMWBLGNBKR-IVOZQMMGSA-N. The full InChI is InChI=1S/C34H40O4/c1-22-20-25-21-26(37-31(35)23-10-6-4-7-11-23)16-18-33(25,2)28-17-19-34(3)27(30(22)28)14-15-29(34)38-32(36)24-12-8-5-9-13-24/h4-13,25-30H,1,14-21H2,2-3H3/t25-,26-,27-,28-,29-,30+,33-,34-/m0/s1.
What are the key properties of [(3S,5S,8S,9S,10S,13S,14S,17S)-17-benzoyloxy-10,13-dimethyl-7-methylidene-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
[(3S,5S,8S,9S,10S,13S,14S,17S)-17-benzoyloxy-10,13-dimethyl-7-methylidene-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 512.69 g/mol, XLogP of 7.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8S,9S,10S,13S,14S,17S)-17-benzoyloxy-10,13-dimethyl-7-methylidene-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 11868160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).