(8R,9S,10R,13S,14S)-10,13-dimethyl-3-[2-(3-methylphenyl)-1H-indole-3-carbonyl]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

C35H37NO2 — CID 10864061

IUPAC(8R,9S,10R,13S,14S)-10,13-dimethyl-3-[2-(3-methylphenyl)-1H-indole-3-carbonyl]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
SMILESCc1cccc(-c2[nH]c3ccccc3c2C(=O)C2=CC3=CC[C@@H]4[C@H](CC[C@]5(C)C(=O)CC[C@@H]45)[C@@]3(C)CC2)c1
InChIInChI=1S/C35H37NO2/c1-21-7-6-8-22(19-21)32-31(26-9-4-5-10-29(26)36-32)33(38)23-15-17-34(2)24(20-23)11-12-25-27-13-14-30(37)35(27,3)18-16-28(25)34/h4-11,19-20,25,27-28,36H,12-18H2,1-3H3/t25-,27-,28-,34-,35-/m0/s1
InChIKeyMANBQJSPJBAGLH-WXGYWSNNSA-N
MW503.69 g/mol
LogP8.39
Rot. Bonds3

About (8R,9S,10R,13S,14S)-10,13-dimethyl-3-[2-(3-methylphenyl)-1H-indole-3-carbonyl]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

(8R,9S,10R,13S,14S)-10,13-dimethyl-3-[2-(3-methylphenyl)-1H-indole-3-carbonyl]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (PubChem CID 10864061) has the molecular formula C35H37NO2 and a molecular weight of 503.69 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-10,13-dimethyl-3-[2-(3-methylphenyl)-1H-indole-3-carbonyl]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-10,13-dimethyl-3-[2-(3-methylphenyl)-1H-indole-3-carbonyl]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
PubChem CID10864061
Molecular FormulaC35H37NO2
Molecular Weight503.69 g/mol
Exact Mass503.28
IUPAC Name(8R,9S,10R,13S,14S)-10,13-dimethyl-3-[2-(3-methylphenyl)-1H-indole-3-carbonyl]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
SMILESCc1cccc(-c2[nH]c3ccccc3c2C(=O)C2=CC3=CC[C@@H]4[C@H](CC[C@]5(C)C(=O)CC[C@@H]45)[C@@]3(C)CC2)c1
InChIInChI=1S/C35H37NO2/c1-21-7-6-8-22(19-21)32-31(26-9-4-5-10-29(26)36-32)33(38)23-15-17-34(2)24(20-23)11-12-25-27-13-14-30(37)35(27,3)18-16-28(25)34/h4-11,19-20,25,27-28,36H,12-18H2,1-3H3/t25-,27-,28-,34-,35-/m0/s1
InChIKeyMANBQJSPJBAGLH-WXGYWSNNSA-N
XLogP8.39
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.69
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8R,9S,10R,13S,14S)-10,13-dimethyl-3-[2-(3-methylphenyl)-1H-indole-3-carbonyl]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-10,13-dimethyl-3-[2-(3-methylphenyl)-1H-indole-3-carbonyl]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,10R,13S,14S)-10,13-dimethyl-3-[2-(3-methylphenyl)-1H-indole-3-carbonyl]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (CID 10864061) is (8R,9S,10R,13S,14S)-10,13-dimethyl-3-[2-(3-methylphenyl)-1H-indole-3-carbonyl]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,10R,13S,14S)-10,13-dimethyl-3-[2-(3-methylphenyl)-1H-indole-3-carbonyl]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,10R,13S,14S)-10,13-dimethyl-3-[2-(3-methylphenyl)-1H-indole-3-carbonyl]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is Cc1cccc(-c2[nH]c3ccccc3c2C(=O)C2=CC3=CC[C@@H]4[C@H](CC[C@]5(C)C(=O)CC[C@@H]45)[C@@]3(C)CC2)c1.
What is the InChIKey of (8R,9S,10R,13S,14S)-10,13-dimethyl-3-[2-(3-methylphenyl)-1H-indole-3-carbonyl]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is MANBQJSPJBAGLH-WXGYWSNNSA-N. The full InChI is InChI=1S/C35H37NO2/c1-21-7-6-8-22(19-21)32-31(26-9-4-5-10-29(26)36-32)33(38)23-15-17-34(2)24(20-23)11-12-25-27-13-14-30(37)35(27,3)18-16-28(25)34/h4-11,19-20,25,27-28,36H,12-18H2,1-3H3/t25-,27-,28-,34-,35-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-10,13-dimethyl-3-[2-(3-methylphenyl)-1H-indole-3-carbonyl]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
(8R,9S,10R,13S,14S)-10,13-dimethyl-3-[2-(3-methylphenyl)-1H-indole-3-carbonyl]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 503.69 g/mol, XLogP of 8.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-10,13-dimethyl-3-[2-(3-methylphenyl)-1H-indole-3-carbonyl]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 10864061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).