(2S,7R)-2-benzyl-7-[(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]-4-oxooctane-1-sulfonic acid

C36H56O7S — CID 172517758

About (2S,7R)-2-benzyl-7-[(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]-4-oxooctane-1-sulfonic acid

(2S,7R)-2-benzyl-7-[(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]-4-oxooctane-1-sulfonic acid (PubChem CID 172517758) has the molecular formula C36H56O7S and a molecular weight of 632.90 g/mol. Its IUPAC name is (2S,7R)-2-benzyl-7-[(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]-4-oxooctane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S,7R)-2-benzyl-7-[(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]-4-oxooctane-1-sulfonic acid
• PubChem CID: 172517758
• Molecular Formula: C36H56O7S
• Molecular Weight: 632.90 g/mol
• Exact Mass: 632.37
• IUPAC Name: (2S,7R)-2-benzyl-7-[(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]-4-oxooctane-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)C[C@H](Cc4ccccc4)CS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
• InChI: InChI=1S/C36H56O7S/c1-5-27-30-19-26(38)15-16-35(30,3)31-20-32(39)36(4)28(13-14-29(36)33(31)34(27)40)22(2)11-12-25(37)18-24(21-44(41,42)43)17-23-9-7-6-8-10-23/h6-10,22,24,26-34,38-40H,5,11-21H2,1-4H3,(H,41,42,43)/t22-,24+,26-,27-,28-,29+,30+,31+,32+,33+,34-,35+,36-/m1/s1
• InChIKey: ZAXFZHYZTMYBBO-SAOMQVSTSA-N
• XLogP: 5.71
• TPSA: 132.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.90
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
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 (2S,7R)-2-benzyl-7-[(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]-4-oxooctane-1-sulfonic acid?

The IUPAC name of (2S,7R)-2-benzyl-7-[(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]-4-oxooctane-1-sulfonic acid (CID 172517758) is (2S,7R)-2-benzyl-7-[(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]-4-oxooctane-1-sulfonic acid.

What is the SMILES notation for (2S,7R)-2-benzyl-7-[(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]-4-oxooctane-1-sulfonic acid?

The canonical SMILES for (2S,7R)-2-benzyl-7-[(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]-4-oxooctane-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)C[C@H](Cc4ccccc4)CS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.

What is the InChIKey of (2S,7R)-2-benzyl-7-[(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]-4-oxooctane-1-sulfonic acid?

The InChIKey is ZAXFZHYZTMYBBO-SAOMQVSTSA-N. The full InChI is InChI=1S/C36H56O7S/c1-5-27-30-19-26(38)15-16-35(30,3)31-20-32(39)36(4)28(13-14-29(36)33(31)34(27)40)22(2)11-12-25(37)18-24(21-44(41,42)43)17-23-9-7-6-8-10-23/h6-10,22,24,26-34,38-40H,5,11-21H2,1-4H3,(H,41,42,43)/t22-,24+,26-,27-,28-,29+,30+,31+,32+,33+,34-,35+,36-/m1/s1.

What are the key properties of (2S,7R)-2-benzyl-7-[(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]-4-oxooctane-1-sulfonic acid?

(2S,7R)-2-benzyl-7-[(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]-4-oxooctane-1-sulfonic acid has a molecular weight of 632.90 g/mol, XLogP of 5.71, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,7R)-2-benzyl-7-[(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]-4-oxooctane-1-sulfonic acid is sourced from PubChem (CID 172517758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).