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]-propan-2-ylamino]ethanesulfonate

C31H54NO7S- — CID 172517909

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]-propan-2-ylamino]ethanesulfonate

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]-propan-2-ylamino]ethanesulfonate (PubChem CID 172517909) has the molecular formula C31H54NO7S- and a molecular weight of 584.84 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]-propan-2-ylamino]ethanesulfonate.

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]-propan-2-ylamino]ethanesulfonate
• PubChem CID: 172517909
• Molecular Formula: C31H54NO7S-
• Molecular Weight: 584.84 g/mol
• Exact Mass: 584.36
• 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]-propan-2-ylamino]ethanesulfonate
• 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-])C(C)C)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
• InChI: InChI=1S/C31H55NO7S/c1-7-21-24-16-20(33)12-13-30(24,5)25-17-26(34)31(6)22(9-10-23(31)28(25)29(21)36)19(4)8-11-27(35)32(18(2)3)14-15-40(37,38)39/h18-26,28-29,33-34,36H,7-17H2,1-6H3,(H,37,38,39)/p-1/t19-,20-,21-,22-,23+,24+,25+,26+,28+,29-,30+,31-/m1/s1
• InChIKey: GQECRUNLEDGDJR-PHBLVXGHSA-M
• XLogP: 3.78
• TPSA: 138.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.84
LogP ≤ 5	3.78
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-[[(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]-propan-2-ylamino]ethanesulfonate?

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]-propan-2-ylamino]ethanesulfonate (CID 172517909) 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]-propan-2-ylamino]ethanesulfonate.

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]-propan-2-ylamino]ethanesulfonate?

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]-propan-2-ylamino]ethanesulfonate 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-])C(C)C)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]-propan-2-ylamino]ethanesulfonate?

The InChIKey is GQECRUNLEDGDJR-PHBLVXGHSA-M. The full InChI is InChI=1S/C31H55NO7S/c1-7-21-24-16-20(33)12-13-30(24,5)25-17-26(34)31(6)22(9-10-23(31)28(25)29(21)36)19(4)8-11-27(35)32(18(2)3)14-15-40(37,38)39/h18-26,28-29,33-34,36H,7-17H2,1-6H3,(H,37,38,39)/p-1/t19-,20-,21-,22-,23+,24+,25+,26+,28+,29-,30+,31-/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]-propan-2-ylamino]ethanesulfonate?

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]-propan-2-ylamino]ethanesulfonate has a molecular weight of 584.84 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 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]-propan-2-ylamino]ethanesulfonate is sourced from PubChem (CID 172517909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).