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

C30H51NO2 — CID 162186279

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

(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-pyrrolidin-1-ylpentan-1-one (PubChem CID 162186279) has the molecular formula C30H51NO2 and a molecular weight of 457.74 g/mol. Its IUPAC name is (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-pyrrolidin-1-ylpentan-1-one.

Molecular Properties

• Compound Name: (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-pyrrolidin-1-ylpentan-1-one
• PubChem CID: 162186279
• Molecular Formula: C30H51NO2
• Molecular Weight: 457.74 g/mol
• Exact Mass: 457.39
• IUPAC Name: (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-pyrrolidin-1-ylpentan-1-one
• SMILES: CO[C@H]1C[C@@H]2C[C@H](C)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)N4CCCC4)CC[C@H]3[C@H]12
• InChI: InChI=1S/C30H51NO2/c1-20-12-14-29(3)22(18-20)19-26(33-5)28-24-10-9-23(30(24,4)15-13-25(28)29)21(2)8-11-27(32)31-16-6-7-17-31/h20-26,28H,6-19H2,1-5H3/t20-,21-,22+,23-,24+,25+,26+,28+,29+,30-/m1/s1
• InChIKey: IVCKVJBGVSJHTK-WEVFBHIMSA-N
• XLogP: 6.95
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.74
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-pyrrolidin-1-ylpentan-1-one?

The IUPAC name of (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-pyrrolidin-1-ylpentan-1-one (CID 162186279) is (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-pyrrolidin-1-ylpentan-1-one.

What is the SMILES notation for (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-pyrrolidin-1-ylpentan-1-one?

The canonical SMILES for (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-pyrrolidin-1-ylpentan-1-one is CO[C@H]1C[C@@H]2C[C@H](C)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)N4CCCC4)CC[C@H]3[C@H]12.

What is the InChIKey of (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-pyrrolidin-1-ylpentan-1-one?

The InChIKey is IVCKVJBGVSJHTK-WEVFBHIMSA-N. The full InChI is InChI=1S/C30H51NO2/c1-20-12-14-29(3)22(18-20)19-26(33-5)28-24-10-9-23(30(24,4)15-13-25(28)29)21(2)8-11-27(32)31-16-6-7-17-31/h20-26,28H,6-19H2,1-5H3/t20-,21-,22+,23-,24+,25+,26+,28+,29+,30-/m1/s1.

What are the key properties of (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-pyrrolidin-1-ylpentan-1-one?

(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-pyrrolidin-1-ylpentan-1-one has a molecular weight of 457.74 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-pyrrolidin-1-ylpentan-1-one is sourced from PubChem (CID 162186279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).