(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]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide

C34H53NO5 — CID 71692383

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]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide

(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]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide (PubChem CID 71692383) has the molecular formula C34H53NO5 and a molecular weight of 555.80 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]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide.

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]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide
• PubChem CID: 71692383
• Molecular Formula: C34H53NO5
• Molecular Weight: 555.80 g/mol
• Exact Mass: 555.39
• 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]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide
• SMILES: COc1ccc(CCNC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1OC
• InChI: InChI=1S/C34H53NO5/c1-21(6-13-32(38)35-17-15-22-7-12-29(39-4)30(18-22)40-5)26-10-11-27-25-9-8-23-19-24(36)14-16-33(23,2)28(25)20-31(37)34(26,27)3/h7,12,18,21,23-28,31,36-37H,6,8-11,13-17,19-20H2,1-5H3,(H,35,38)/t21-,23-,24-,25+,26-,27+,28+,31+,33+,34-/m1/s1
• InChIKey: UHZDSWHGIQXBCP-JMYKRUJHSA-N
• XLogP: 5.77
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.80
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide?

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]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide (CID 71692383) 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]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide.

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]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide?

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]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide is COc1ccc(CCNC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1OC.

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]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide?

The InChIKey is UHZDSWHGIQXBCP-JMYKRUJHSA-N. The full InChI is InChI=1S/C34H53NO5/c1-21(6-13-32(38)35-17-15-22-7-12-29(39-4)30(18-22)40-5)26-10-11-27-25-9-8-23-19-24(36)14-16-33(23,2)28(25)20-31(37)34(26,27)3/h7,12,18,21,23-28,31,36-37H,6,8-11,13-17,19-20H2,1-5H3,(H,35,38)/t21-,23-,24-,25+,26-,27+,28+,31+,33+,34-/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]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide?

(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]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide has a molecular weight of 555.80 g/mol, XLogP of 5.77, 9 rotatable bonds, 3 hydrogen bond donors, and 5 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]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide is sourced from PubChem (CID 71692383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).