(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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-pyrrolidin-1-ylpentan-1-one

C28H47NO3 — CID 71691875

About (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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-pyrrolidin-1-ylpentan-1-one

(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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-pyrrolidin-1-ylpentan-1-one (PubChem CID 71691875) has the molecular formula C28H47NO3 and a molecular weight of 445.69 g/mol. Its IUPAC name is (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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-pyrrolidin-1-ylpentan-1-one.

Molecular Properties

• Compound Name: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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-pyrrolidin-1-ylpentan-1-one
• PubChem CID: 71691875
• Molecular Formula: C28H47NO3
• Molecular Weight: 445.69 g/mol
• Exact Mass: 445.36
• IUPAC Name: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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-pyrrolidin-1-ylpentan-1-one
• SMILES: C[C@H](CCC(=O)N1CCCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
• InChI: InChI=1S/C28H47NO3/c1-18(6-11-26(32)29-14-4-5-15-29)22-9-10-23-21-8-7-19-16-20(30)12-13-27(19,2)24(21)17-25(31)28(22,23)3/h18-25,30-31H,4-17H2,1-3H3/t18-,19-,20-,21+,22-,23+,24+,25+,27+,28-/m1/s1
• InChIKey: MRBBEDVJNFJHNU-BJICXTOASA-N
• XLogP: 5.02
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.69
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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-pyrrolidin-1-ylpentan-1-one?

The IUPAC name of (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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-pyrrolidin-1-ylpentan-1-one (CID 71691875) is (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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-pyrrolidin-1-ylpentan-1-one.

What is the SMILES notation for (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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-pyrrolidin-1-ylpentan-1-one?

The canonical SMILES for (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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-pyrrolidin-1-ylpentan-1-one is C[C@H](CCC(=O)N1CCCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.

What is the InChIKey of (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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-pyrrolidin-1-ylpentan-1-one?

The InChIKey is MRBBEDVJNFJHNU-BJICXTOASA-N. The full InChI is InChI=1S/C28H47NO3/c1-18(6-11-26(32)29-14-4-5-15-29)22-9-10-23-21-8-7-19-16-20(30)12-13-27(19,2)24(21)17-25(31)28(22,23)3/h18-25,30-31H,4-17H2,1-3H3/t18-,19-,20-,21+,22-,23+,24+,25+,27+,28-/m1/s1.

What are the key properties of (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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-pyrrolidin-1-ylpentan-1-one?

(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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-pyrrolidin-1-ylpentan-1-one has a molecular weight of 445.69 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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-pyrrolidin-1-ylpentan-1-one is sourced from PubChem (CID 71691875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).