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

C28H36O4 — CID 118733830

IUPAC[(5R,7R,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)c4ccccc4)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H36O4/c1-17(29)21-9-10-22-25-23(12-14-28(21,22)3)27(2)13-11-20(30)15-19(27)16-24(25)32-26(31)18-7-5-4-6-8-18/h4-8,19,21-25H,9-16H2,1-3H3/t19-,21+,22-,23-,24+,25-,27-,28+/m0/s1
InChIKeyLEPIWHXQAAOQMX-IZKRTJEZSA-N
MW436.59 g/mol
LogP5.64
Rot. Bonds3

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

[(5R,7R,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate (PubChem CID 118733830) has the molecular formula C28H36O4 and a molecular weight of 436.59 g/mol. Its IUPAC name is [(5R,7R,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate.

Molecular Properties

Compound Name[(5R,7R,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate
PubChem CID118733830
Molecular FormulaC28H36O4
Molecular Weight436.59 g/mol
Exact Mass436.26
IUPAC Name[(5R,7R,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)c4ccccc4)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H36O4/c1-17(29)21-9-10-22-25-23(12-14-28(21,22)3)27(2)13-11-20(30)15-19(27)16-24(25)32-26(31)18-7-5-4-6-8-18/h4-8,19,21-25H,9-16H2,1-3H3/t19-,21+,22-,23-,24+,25-,27-,28+/m0/s1
InChIKeyLEPIWHXQAAOQMX-IZKRTJEZSA-N
XLogP5.64
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.59
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(5R,7R,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate?
The IUPAC name of [(5R,7R,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate (CID 118733830) is [(5R,7R,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate.
What is the SMILES notation for [(5R,7R,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate?
The canonical SMILES for [(5R,7R,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate is CC(=O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)c4ccccc4)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(5R,7R,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate?
The InChIKey is LEPIWHXQAAOQMX-IZKRTJEZSA-N. The full InChI is InChI=1S/C28H36O4/c1-17(29)21-9-10-22-25-23(12-14-28(21,22)3)27(2)13-11-20(30)15-19(27)16-24(25)32-26(31)18-7-5-4-6-8-18/h4-8,19,21-25H,9-16H2,1-3H3/t19-,21+,22-,23-,24+,25-,27-,28+/m0/s1.
What are the key properties of [(5R,7R,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate?
[(5R,7R,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate has a molecular weight of 436.59 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7R,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate is sourced from PubChem (CID 118733830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).