(2R)-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]-2-phenylethanesulfonate

C32H48NO5S- — CID 172517860

About (2R)-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]-2-phenylethanesulfonate

(2R)-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]-2-phenylethanesulfonate (PubChem CID 172517860) has the molecular formula C32H48NO5S- and a molecular weight of 558.81 g/mol. Its IUPAC name is (2R)-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]-2-phenylethanesulfonate.

Molecular Properties

• Compound Name: (2R)-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]-2-phenylethanesulfonate
• PubChem CID: 172517860
• Molecular Formula: C32H48NO5S-
• Molecular Weight: 558.81 g/mol
• Exact Mass: 558.33
• IUPAC Name: (2R)-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]-2-phenylethanesulfonate
• SMILES: C[C@H](CCC(=O)N[C@@H](CS(=O)(=O)[O-])c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C32H49NO5S/c1-21(9-14-30(35)33-29(20-39(36,37)38)22-7-5-4-6-8-22)26-12-13-27-25-11-10-23-19-24(34)15-17-31(23,2)28(25)16-18-32(26,27)3/h4-8,21,23-29,34H,9-20H2,1-3H3,(H,33,35)(H,36,37,38)/p-1/t21-,23-,24-,25+,26-,27+,28+,29+,31+,32-/m1/s1
• InChIKey: CNPLVQAYBZTWQG-OSLOGPOASA-M
• XLogP: 5.83
• TPSA: 106.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.81
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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,13R,14S,17R)-3-hydroxy-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]-2-phenylethanesulfonate?

The IUPAC name of (2R)-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]-2-phenylethanesulfonate (CID 172517860) is (2R)-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]-2-phenylethanesulfonate.

What is the SMILES notation for (2R)-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]-2-phenylethanesulfonate?

The canonical SMILES for (2R)-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]-2-phenylethanesulfonate is C[C@H](CCC(=O)N[C@@H](CS(=O)(=O)[O-])c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (2R)-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]-2-phenylethanesulfonate?

The InChIKey is CNPLVQAYBZTWQG-OSLOGPOASA-M. The full InChI is InChI=1S/C32H49NO5S/c1-21(9-14-30(35)33-29(20-39(36,37)38)22-7-5-4-6-8-22)26-12-13-27-25-11-10-23-19-24(34)15-17-31(23,2)28(25)16-18-32(26,27)3/h4-8,21,23-29,34H,9-20H2,1-3H3,(H,33,35)(H,36,37,38)/p-1/t21-,23-,24-,25+,26-,27+,28+,29+,31+,32-/m1/s1.

What are the key properties of (2R)-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]-2-phenylethanesulfonate?

(2R)-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]-2-phenylethanesulfonate has a molecular weight of 558.81 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]-2-phenylethanesulfonate is sourced from PubChem (CID 172517860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).