cis-(1R,2S)-2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-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]cyclohexane-1-sulfonic acid

C32H55NO6S — CID 172517772

About cis-(1R,2S)-2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-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]cyclohexane-1-sulfonic acid

cis-(1R,2S)-2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-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]cyclohexane-1-sulfonic acid (PubChem CID 172517772) has the molecular formula C32H55NO6S and a molecular weight of 581.86 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-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]cyclohexane-1-sulfonic acid.

Molecular Properties

• Compound Name: cis-(1R,2S)-2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-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]cyclohexane-1-sulfonic acid
• PubChem CID: 172517772
• Molecular Formula: C32H55NO6S
• Molecular Weight: 581.86 g/mol
• Exact Mass: 581.38
• IUPAC Name: cis-(1R,2S)-2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-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]cyclohexane-1-sulfonic acid
• SMILES: CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)N[C@H]4CCCC[C@H]4S(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
• InChI: InChI=1S/C32H55NO6S/c1-5-21-25-18-20(34)14-16-32(25,4)24-15-17-31(3)22(11-12-23(31)29(24)30(21)36)19(2)10-13-28(35)33-26-8-6-7-9-27(26)40(37,38)39/h19-27,29-30,34,36H,5-18H2,1-4H3,(H,33,35)(H,37,38,39)/t19-,20-,21-,22-,23+,24+,25+,26+,27-,29+,30-,31-,32-/m1/s1
• InChIKey: ORJQGMZAGNUATI-WIDTVJJESA-N
• XLogP: 5.34
• TPSA: 123.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.86
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
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 cis-(1R,2S)-2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-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]cyclohexane-1-sulfonic acid?

The IUPAC name of cis-(1R,2S)-2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-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]cyclohexane-1-sulfonic acid (CID 172517772) is cis-(1R,2S)-2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-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]cyclohexane-1-sulfonic acid.

What is the SMILES notation for cis-(1R,2S)-2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-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]cyclohexane-1-sulfonic acid?

The canonical SMILES for cis-(1R,2S)-2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-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]cyclohexane-1-sulfonic acid is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)N[C@H]4CCCC[C@H]4S(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.

What is the InChIKey of cis-(1R,2S)-2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-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]cyclohexane-1-sulfonic acid?

The InChIKey is ORJQGMZAGNUATI-WIDTVJJESA-N. The full InChI is InChI=1S/C32H55NO6S/c1-5-21-25-18-20(34)14-16-32(25,4)24-15-17-31(3)22(11-12-23(31)29(24)30(21)36)19(2)10-13-28(35)33-26-8-6-7-9-27(26)40(37,38)39/h19-27,29-30,34,36H,5-18H2,1-4H3,(H,33,35)(H,37,38,39)/t19-,20-,21-,22-,23+,24+,25+,26+,27-,29+,30-,31-,32-/m1/s1.

What are the key properties of cis-(1R,2S)-2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-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]cyclohexane-1-sulfonic acid?

cis-(1R,2S)-2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-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]cyclohexane-1-sulfonic acid has a molecular weight of 581.86 g/mol, XLogP of 5.34, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2S)-2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-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]cyclohexane-1-sulfonic acid is sourced from PubChem (CID 172517772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).