sodium (4R)-4-[(3S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[(4-tert-butylbenzoyl)amino]-7,12-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]pentanoate

C35H52NNaO5 — CID 102342485

About sodium (4R)-4-[(3S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[(4-tert-butylbenzoyl)amino]-7,12-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]pentanoate

sodium (4R)-4-[(3S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[(4-tert-butylbenzoyl)amino]-7,12-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]pentanoate (PubChem CID 102342485) has the molecular formula C35H52NNaO5 and a molecular weight of 589.79 g/mol. Its IUPAC name is sodium (4R)-4-[(3S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[(4-tert-butylbenzoyl)amino]-7,12-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]pentanoate.

Molecular Properties

• Compound Name: sodium (4R)-4-[(3S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[(4-tert-butylbenzoyl)amino]-7,12-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]pentanoate
• PubChem CID: 102342485
• Molecular Formula: C35H52NNaO5
• Molecular Weight: 589.79 g/mol
• Exact Mass: 589.37
• IUPAC Name: sodium (4R)-4-[(3S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[(4-tert-butylbenzoyl)amino]-7,12-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]pentanoate
• SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@@H](NC(=O)c5ccc(C(C)(C)C)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.[Na+]
• InChI: InChI=1S/C35H53NO5.Na/c1-20(7-14-30(39)40)25-12-13-26-31-27(19-29(38)35(25,26)6)34(5)16-15-24(17-23(34)18-28(31)37)36-32(41)21-8-10-22(11-9-21)33(2,3)4;/h8-11,20,23-29,31,37-38H,7,12-19H2,1-6H3,(H,36,41)(H,39,40);/q;+1/p-1/t20-,23?,24+,25-,26+,27+,28-,29+,31+,34+,35-;/m1./s1
• InChIKey: CMSRNPRFZZPRSH-BLWRWYNVSA-M
• XLogP: 1.85
• TPSA: 109.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.79
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of sodium (4R)-4-[(3S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[(4-tert-butylbenzoyl)amino]-7,12-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]pentanoate?

The IUPAC name of sodium (4R)-4-[(3S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[(4-tert-butylbenzoyl)amino]-7,12-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]pentanoate (CID 102342485) is sodium (4R)-4-[(3S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[(4-tert-butylbenzoyl)amino]-7,12-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]pentanoate.

What is the SMILES notation for sodium (4R)-4-[(3S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[(4-tert-butylbenzoyl)amino]-7,12-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]pentanoate?

The canonical SMILES for sodium (4R)-4-[(3S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[(4-tert-butylbenzoyl)amino]-7,12-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]pentanoate is C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@@H](NC(=O)c5ccc(C(C)(C)C)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.[Na+].

What is the InChIKey of sodium (4R)-4-[(3S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[(4-tert-butylbenzoyl)amino]-7,12-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]pentanoate?

The InChIKey is CMSRNPRFZZPRSH-BLWRWYNVSA-M. The full InChI is InChI=1S/C35H53NO5.Na/c1-20(7-14-30(39)40)25-12-13-26-31-27(19-29(38)35(25,26)6)34(5)16-15-24(17-23(34)18-28(31)37)36-32(41)21-8-10-22(11-9-21)33(2,3)4;/h8-11,20,23-29,31,37-38H,7,12-19H2,1-6H3,(H,36,41)(H,39,40);/q;+1/p-1/t20-,23?,24+,25-,26+,27+,28-,29+,31+,34+,35-;/m1./s1.

What are the key properties of sodium (4R)-4-[(3S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[(4-tert-butylbenzoyl)amino]-7,12-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]pentanoate?

sodium (4R)-4-[(3S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[(4-tert-butylbenzoyl)amino]-7,12-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]pentanoate has a molecular weight of 589.79 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (4R)-4-[(3S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[(4-tert-butylbenzoyl)amino]-7,12-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]pentanoate is sourced from PubChem (CID 102342485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).