2-(N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]anilino)ethanesulfonate

C32H48NO7S- — CID 172517770

About 2-(N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]anilino)ethanesulfonate

2-(N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]anilino)ethanesulfonate (PubChem CID 172517770) has the molecular formula C32H48NO7S- and a molecular weight of 590.80 g/mol. Its IUPAC name is 2-(N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]anilino)ethanesulfonate.

Molecular Properties

• Compound Name: 2-(N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]anilino)ethanesulfonate
• PubChem CID: 172517770
• Molecular Formula: C32H48NO7S-
• Molecular Weight: 590.80 g/mol
• Exact Mass: 590.32
• IUPAC Name: 2-(N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]anilino)ethanesulfonate
• SMILES: C[C@H](CCC(=O)N(CCS(=O)(=O)[O-])c1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
• InChI: InChI=1S/C32H49NO7S/c1-20(9-12-29(37)33(15-16-41(38,39)40)22-7-5-4-6-8-22)24-10-11-25-30-26(19-28(36)32(24,25)3)31(2)14-13-23(34)17-21(31)18-27(30)35/h4-8,20-21,23-28,30,34-36H,9-19H2,1-3H3,(H,38,39,40)/p-1/t20-,21+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1
• InChIKey: HBXSBGMHKFWKRD-LQDAVMMKSA-M
• XLogP: 3.94
• TPSA: 138.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.80
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]anilino)ethanesulfonate?

The IUPAC name of 2-(N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]anilino)ethanesulfonate (CID 172517770) is 2-(N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]anilino)ethanesulfonate.

What is the SMILES notation for 2-(N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]anilino)ethanesulfonate?

The canonical SMILES for 2-(N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]anilino)ethanesulfonate is C[C@H](CCC(=O)N(CCS(=O)(=O)[O-])c1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.

What is the InChIKey of 2-(N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]anilino)ethanesulfonate?

The InChIKey is HBXSBGMHKFWKRD-LQDAVMMKSA-M. The full InChI is InChI=1S/C32H49NO7S/c1-20(9-12-29(37)33(15-16-41(38,39)40)22-7-5-4-6-8-22)24-10-11-25-30-26(19-28(36)32(24,25)3)31(2)14-13-23(34)17-21(31)18-27(30)35/h4-8,20-21,23-28,30,34-36H,9-19H2,1-3H3,(H,38,39,40)/p-1/t20-,21+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1.

What are the key properties of 2-(N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]anilino)ethanesulfonate?

2-(N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]anilino)ethanesulfonate has a molecular weight of 590.80 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]anilino)ethanesulfonate is sourced from PubChem (CID 172517770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).