(2R)-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]amino]propane-1-sulfonic acid

C29H51NO7S — CID 172517689

About (2R)-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]amino]propane-1-sulfonic acid

(2R)-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]amino]propane-1-sulfonic acid (PubChem CID 172517689) has the molecular formula C29H51NO7S and a molecular weight of 557.79 g/mol. Its IUPAC name is (2R)-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]amino]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R)-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]amino]propane-1-sulfonic acid
• PubChem CID: 172517689
• Molecular Formula: C29H51NO7S
• Molecular Weight: 557.79 g/mol
• Exact Mass: 557.34
• IUPAC Name: (2R)-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]amino]propane-1-sulfonic 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[C@H](C)CS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
• InChI: InChI=1S/C29H51NO7S/c1-6-19-22-13-18(31)11-12-28(22,4)23-14-24(32)29(5)20(8-9-21(29)26(23)27(19)34)16(2)7-10-25(33)30-17(3)15-38(35,36)37/h16-24,26-27,31-32,34H,6-15H2,1-5H3,(H,30,33)(H,35,36,37)/t16-,17-,18-,19-,20-,21+,22+,23+,24+,26+,27-,28+,29-/m1/s1
• InChIKey: WOWIBKWBIISKOV-ILQUVCFWSA-N
• XLogP: 3.39
• TPSA: 144.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.79
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-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]amino]propane-1-sulfonic acid?

The IUPAC name of (2R)-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]amino]propane-1-sulfonic acid (CID 172517689) is (2R)-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]amino]propane-1-sulfonic acid.

What is the SMILES notation for (2R)-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]amino]propane-1-sulfonic acid?

The canonical SMILES for (2R)-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]amino]propane-1-sulfonic 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[C@H](C)CS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.

What is the InChIKey of (2R)-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]amino]propane-1-sulfonic acid?

The InChIKey is WOWIBKWBIISKOV-ILQUVCFWSA-N. The full InChI is InChI=1S/C29H51NO7S/c1-6-19-22-13-18(31)11-12-28(22,4)23-14-24(32)29(5)20(8-9-21(29)26(23)27(19)34)16(2)7-10-25(33)30-17(3)15-38(35,36)37/h16-24,26-27,31-32,34H,6-15H2,1-5H3,(H,30,33)(H,35,36,37)/t16-,17-,18-,19-,20-,21+,22+,23+,24+,26+,27-,28+,29-/m1/s1.

What are the key properties of (2R)-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]amino]propane-1-sulfonic acid?

(2R)-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]amino]propane-1-sulfonic acid has a molecular weight of 557.79 g/mol, XLogP of 3.39, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-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]amino]propane-1-sulfonic acid is sourced from PubChem (CID 172517689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).