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

C34H52O2 — CID 146161475

IUPAC(7R)-7-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenyloctan-4-one
SMILESCO[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)CCCc4ccccc4)CC[C@@H]32)C1
InChIInChI=1S/C34H52O2/c1-24(13-15-27(35)12-8-11-25-9-6-5-7-10-25)30-17-18-31-29-16-14-26-23-28(36-4)19-21-33(26,2)32(29)20-22-34(30,31)3/h5-7,9-10,24,26,28-32H,8,11-23H2,1-4H3/t24-,26-,28-,29+,30-,31+,32+,33+,34-/m1/s1
InChIKeyDREBYXVYBVWJOV-VYJQHNFUSA-N
MW492.79 g/mol
LogP8.67
Rot. Bonds9

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

(7R)-7-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenyloctan-4-one (PubChem CID 146161475) has the molecular formula C34H52O2 and a molecular weight of 492.79 g/mol. Its IUPAC name is (7R)-7-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenyloctan-4-one.

Molecular Properties

Compound Name(7R)-7-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenyloctan-4-one
PubChem CID146161475
Molecular FormulaC34H52O2
Molecular Weight492.79 g/mol
Exact Mass492.40
IUPAC Name(7R)-7-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenyloctan-4-one
SMILESCO[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)CCCc4ccccc4)CC[C@@H]32)C1
InChIInChI=1S/C34H52O2/c1-24(13-15-27(35)12-8-11-25-9-6-5-7-10-25)30-17-18-31-29-16-14-26-23-28(36-4)19-21-33(26,2)32(29)20-22-34(30,31)3/h5-7,9-10,24,26,28-32H,8,11-23H2,1-4H3/t24-,26-,28-,29+,30-,31+,32+,33+,34-/m1/s1
InChIKeyDREBYXVYBVWJOV-VYJQHNFUSA-N
XLogP8.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.79
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenyloctan-4-one?
The IUPAC name of (7R)-7-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenyloctan-4-one (CID 146161475) is (7R)-7-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenyloctan-4-one.
What is the SMILES notation for (7R)-7-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenyloctan-4-one?
The canonical SMILES for (7R)-7-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenyloctan-4-one is CO[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)CCCc4ccccc4)CC[C@@H]32)C1.
What is the InChIKey of (7R)-7-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenyloctan-4-one?
The InChIKey is DREBYXVYBVWJOV-VYJQHNFUSA-N. The full InChI is InChI=1S/C34H52O2/c1-24(13-15-27(35)12-8-11-25-9-6-5-7-10-25)30-17-18-31-29-16-14-26-23-28(36-4)19-21-33(26,2)32(29)20-22-34(30,31)3/h5-7,9-10,24,26,28-32H,8,11-23H2,1-4H3/t24-,26-,28-,29+,30-,31+,32+,33+,34-/m1/s1.
What are the key properties of (7R)-7-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenyloctan-4-one?
(7R)-7-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenyloctan-4-one has a molecular weight of 492.79 g/mol, XLogP of 8.67, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenyloctan-4-one is sourced from PubChem (CID 146161475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).