2-[[(4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-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]-(pyridin-3-ylmethyl)amino]ethanesulfonic acid

C34H54N2O7S — CID 172517595

About 2-[[(4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-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]-(pyridin-3-ylmethyl)amino]ethanesulfonic acid

2-[[(4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-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]-(pyridin-3-ylmethyl)amino]ethanesulfonic acid (PubChem CID 172517595) has the molecular formula C34H54N2O7S and a molecular weight of 634.88 g/mol. Its IUPAC name is 2-[[(4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-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]-(pyridin-3-ylmethyl)amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[(4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-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]-(pyridin-3-ylmethyl)amino]ethanesulfonic acid
• PubChem CID: 172517595
• Molecular Formula: C34H54N2O7S
• Molecular Weight: 634.88 g/mol
• Exact Mass: 634.37
• IUPAC Name: 2-[[(4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-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]-(pyridin-3-ylmethyl)amino]ethanesulfonic acid
• SMILES: CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)N(CCS(=O)(=O)O)Cc4cccnc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
• InChI: InChI=1S/C34H54N2O7S/c1-5-24-27-17-23(37)12-13-33(27,3)28-18-29(38)34(4)25(9-10-26(34)31(28)32(24)40)21(2)8-11-30(39)36(15-16-44(41,42)43)20-22-7-6-14-35-19-22/h6-7,14,19,21,23-29,31-32,37-38,40H,5,8-13,15-18,20H2,1-4H3,(H,41,42,43)/t21-,23-,24-,25-,26+,27+,28+,29+,31+,32-,33+,34-/m1/s1
• InChIKey: QJNSSTYOIIMWBA-OTFRMUSDSA-N
• XLogP: 4.31
• TPSA: 148.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.88
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
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-[[(4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-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]-(pyridin-3-ylmethyl)amino]ethanesulfonic acid?

The IUPAC name of 2-[[(4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-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]-(pyridin-3-ylmethyl)amino]ethanesulfonic acid (CID 172517595) is 2-[[(4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-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]-(pyridin-3-ylmethyl)amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[(4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-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]-(pyridin-3-ylmethyl)amino]ethanesulfonic acid?

The canonical SMILES for 2-[[(4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-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]-(pyridin-3-ylmethyl)amino]ethanesulfonic acid is CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)N(CCS(=O)(=O)O)Cc4cccnc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.

What is the InChIKey of 2-[[(4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-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]-(pyridin-3-ylmethyl)amino]ethanesulfonic acid?

The InChIKey is QJNSSTYOIIMWBA-OTFRMUSDSA-N. The full InChI is InChI=1S/C34H54N2O7S/c1-5-24-27-17-23(37)12-13-33(27,3)28-18-29(38)34(4)25(9-10-26(34)31(28)32(24)40)21(2)8-11-30(39)36(15-16-44(41,42)43)20-22-7-6-14-35-19-22/h6-7,14,19,21,23-29,31-32,37-38,40H,5,8-13,15-18,20H2,1-4H3,(H,41,42,43)/t21-,23-,24-,25-,26+,27+,28+,29+,31+,32-,33+,34-/m1/s1.

What are the key properties of 2-[[(4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-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]-(pyridin-3-ylmethyl)amino]ethanesulfonic acid?

2-[[(4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-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]-(pyridin-3-ylmethyl)amino]ethanesulfonic acid has a molecular weight of 634.88 g/mol, XLogP of 4.31, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-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]-(pyridin-3-ylmethyl)amino]ethanesulfonic acid is sourced from PubChem (CID 172517595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).