(2R)-2-[[(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]pentanoyl]amino]-4-methylpentane-1-sulfonate

C30H52NO6S- — CID 172517616

About (2R)-2-[[(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]pentanoyl]amino]-4-methylpentane-1-sulfonate

(2R)-2-[[(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]pentanoyl]amino]-4-methylpentane-1-sulfonate (PubChem CID 172517616) has the molecular formula C30H52NO6S- and a molecular weight of 554.81 g/mol. Its IUPAC name is (2R)-2-[[(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]pentanoyl]amino]-4-methylpentane-1-sulfonate.

Molecular Properties

• Compound Name: (2R)-2-[[(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]pentanoyl]amino]-4-methylpentane-1-sulfonate
• PubChem CID: 172517616
• Molecular Formula: C30H52NO6S-
• Molecular Weight: 554.81 g/mol
• Exact Mass: 554.35
• IUPAC Name: (2R)-2-[[(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]pentanoyl]amino]-4-methylpentane-1-sulfonate
• SMILES: CC(C)C[C@H](CS(=O)(=O)[O-])NC(=O)CC[C@@H](C)[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/C30H53NO6S/c1-18(2)14-21(17-38(35,36)37)31-28(34)11-6-19(3)24-9-10-25-23-8-7-20-15-22(32)12-13-29(20,4)26(23)16-27(33)30(24,25)5/h18-27,32-33H,6-17H2,1-5H3,(H,31,34)(H,35,36,37)/p-1/t19-,20-,21-,22-,23+,24-,25+,26+,27+,29+,30-/m1/s1
• InChIKey: JXXQRNMNGUESOK-DTIZCNDPSA-M
• XLogP: 4.47
• TPSA: 126.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.81
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(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]pentanoyl]amino]-4-methylpentane-1-sulfonate?

The IUPAC name of (2R)-2-[[(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]pentanoyl]amino]-4-methylpentane-1-sulfonate (CID 172517616) is (2R)-2-[[(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]pentanoyl]amino]-4-methylpentane-1-sulfonate.

What is the SMILES notation for (2R)-2-[[(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]pentanoyl]amino]-4-methylpentane-1-sulfonate?

The canonical SMILES for (2R)-2-[[(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]pentanoyl]amino]-4-methylpentane-1-sulfonate is CC(C)C[C@H](CS(=O)(=O)[O-])NC(=O)CC[C@@H](C)[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 (2R)-2-[[(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]pentanoyl]amino]-4-methylpentane-1-sulfonate?

The InChIKey is JXXQRNMNGUESOK-DTIZCNDPSA-M. The full InChI is InChI=1S/C30H53NO6S/c1-18(2)14-21(17-38(35,36)37)31-28(34)11-6-19(3)24-9-10-25-23-8-7-20-15-22(32)12-13-29(20,4)26(23)16-27(33)30(24,25)5/h18-27,32-33H,6-17H2,1-5H3,(H,31,34)(H,35,36,37)/p-1/t19-,20-,21-,22-,23+,24-,25+,26+,27+,29+,30-/m1/s1.

What are the key properties of (2R)-2-[[(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]pentanoyl]amino]-4-methylpentane-1-sulfonate?

(2R)-2-[[(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]pentanoyl]amino]-4-methylpentane-1-sulfonate has a molecular weight of 554.81 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(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]pentanoyl]amino]-4-methylpentane-1-sulfonate is sourced from PubChem (CID 172517616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).