[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-methyl-3-pyridin-2-ylbenzoate

C31H31NO3 — CID 170633581

IUPAC[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-methyl-3-pyridin-2-ylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]23)cc1-c1ccccn1
InChIInChI=1S/C31H31NO3/c1-19-6-7-21(18-26(19)28-5-3-4-16-32-28)30(34)35-22-9-11-23-20(17-22)8-10-25-24(23)14-15-31(2)27(25)12-13-29(31)33/h3-7,9,11,16-18,24-25,27H,8,10,12-15H2,1-2H3/t24-,25-,27+,31+/m1/s1
InChIKeyWOPKDJXDMUDZTE-RIQGMHGPSA-N
MW465.59 g/mol
LogP6.70
Rot. Bonds3

About [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-methyl-3-pyridin-2-ylbenzoate

[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-methyl-3-pyridin-2-ylbenzoate (PubChem CID 170633581) has the molecular formula C31H31NO3 and a molecular weight of 465.59 g/mol. Its IUPAC name is [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-methyl-3-pyridin-2-ylbenzoate.

Molecular Properties

Compound Name[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-methyl-3-pyridin-2-ylbenzoate
PubChem CID170633581
Molecular FormulaC31H31NO3
Molecular Weight465.59 g/mol
Exact Mass465.23
IUPAC Name[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-methyl-3-pyridin-2-ylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]23)cc1-c1ccccn1
InChIInChI=1S/C31H31NO3/c1-19-6-7-21(18-26(19)28-5-3-4-16-32-28)30(34)35-22-9-11-23-20(17-22)8-10-25-24(23)14-15-31(2)27(25)12-13-29(31)33/h3-7,9,11,16-18,24-25,27H,8,10,12-15H2,1-2H3/t24-,25-,27+,31+/m1/s1
InChIKeyWOPKDJXDMUDZTE-RIQGMHGPSA-N
XLogP6.70
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-methyl-3-pyridin-2-ylbenzoate with MolForge

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Related Compounds

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[6-(diethylamino)-9-[2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride
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Bianfugecine
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CID 44424935
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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-methyl-3-pyridin-2-ylbenzoate?
The IUPAC name of [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-methyl-3-pyridin-2-ylbenzoate (CID 170633581) is [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-methyl-3-pyridin-2-ylbenzoate.
What is the SMILES notation for [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-methyl-3-pyridin-2-ylbenzoate?
The canonical SMILES for [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-methyl-3-pyridin-2-ylbenzoate is Cc1ccc(C(=O)Oc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]23)cc1-c1ccccn1.
What is the InChIKey of [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-methyl-3-pyridin-2-ylbenzoate?
The InChIKey is WOPKDJXDMUDZTE-RIQGMHGPSA-N. The full InChI is InChI=1S/C31H31NO3/c1-19-6-7-21(18-26(19)28-5-3-4-16-32-28)30(34)35-22-9-11-23-20(17-22)8-10-25-24(23)14-15-31(2)27(25)12-13-29(31)33/h3-7,9,11,16-18,24-25,27H,8,10,12-15H2,1-2H3/t24-,25-,27+,31+/m1/s1.
What are the key properties of [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-methyl-3-pyridin-2-ylbenzoate?
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-methyl-3-pyridin-2-ylbenzoate has a molecular weight of 465.59 g/mol, XLogP of 6.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-methyl-3-pyridin-2-ylbenzoate is sourced from PubChem (CID 170633581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).