(3S)-1-[(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]pyrrolidine-3-sulfonic acid

C30H51NO6S — CID 172517788

About (3S)-1-[(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]pyrrolidine-3-sulfonic acid

(3S)-1-[(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]pyrrolidine-3-sulfonic acid (PubChem CID 172517788) has the molecular formula C30H51NO6S and a molecular weight of 553.81 g/mol. Its IUPAC name is (3S)-1-[(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]pyrrolidine-3-sulfonic acid.

Molecular Properties

• Compound Name: (3S)-1-[(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]pyrrolidine-3-sulfonic acid
• PubChem CID: 172517788
• Molecular Formula: C30H51NO6S
• Molecular Weight: 553.81 g/mol
• Exact Mass: 553.34
• IUPAC Name: (3S)-1-[(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]pyrrolidine-3-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)N4CC[C@H](S(=O)(=O)O)C4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
• InChI: InChI=1S/C30H51NO6S/c1-5-21-25-16-19(32)10-13-30(25,4)24-11-14-29(3)22(7-8-23(29)27(24)28(21)34)18(2)6-9-26(33)31-15-12-20(17-31)38(35,36)37/h18-25,27-28,32,34H,5-17H2,1-4H3,(H,35,36,37)/t18-,19-,20+,21-,22-,23+,24+,25+,27+,28-,29-,30-/m1/s1
• InChIKey: GVNAUKQHPPDMQP-PYAHZTFNSA-N
• XLogP: 4.52
• TPSA: 115.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.81
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
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 (3S)-1-[(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]pyrrolidine-3-sulfonic acid?

The IUPAC name of (3S)-1-[(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]pyrrolidine-3-sulfonic acid (CID 172517788) is (3S)-1-[(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]pyrrolidine-3-sulfonic acid.

What is the SMILES notation for (3S)-1-[(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]pyrrolidine-3-sulfonic acid?

The canonical SMILES for (3S)-1-[(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]pyrrolidine-3-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)N4CC[C@H](S(=O)(=O)O)C4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.

What is the InChIKey of (3S)-1-[(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]pyrrolidine-3-sulfonic acid?

The InChIKey is GVNAUKQHPPDMQP-PYAHZTFNSA-N. The full InChI is InChI=1S/C30H51NO6S/c1-5-21-25-16-19(32)10-13-30(25,4)24-11-14-29(3)22(7-8-23(29)27(24)28(21)34)18(2)6-9-26(33)31-15-12-20(17-31)38(35,36)37/h18-25,27-28,32,34H,5-17H2,1-4H3,(H,35,36,37)/t18-,19-,20+,21-,22-,23+,24+,25+,27+,28-,29-,30-/m1/s1.

What are the key properties of (3S)-1-[(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]pyrrolidine-3-sulfonic acid?

(3S)-1-[(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]pyrrolidine-3-sulfonic acid has a molecular weight of 553.81 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(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]pyrrolidine-3-sulfonic acid is sourced from PubChem (CID 172517788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).