(4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

C32H51NO11S — CID 101490083

About (4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

(4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 101490083) has the molecular formula C32H51NO11S and a molecular weight of 657.82 g/mol. Its IUPAC name is (4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• PubChem CID: 101490083
• Molecular Formula: C32H51NO11S
• Molecular Weight: 657.82 g/mol
• Exact Mass: 657.32
• IUPAC Name: (4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• SMILES: CC(=O)NC1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1[C@H]1C=C2C[C@@H](OS(=O)(=O)O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]3[C@H]12
• InChI: InChI=1S/C32H51NO11S/c1-16(5-8-25(36)37)21-6-7-22-26-20(30-27(33-17(2)35)29(39)28(38)24(15-34)43-30)14-18-13-19(44-45(40,41)42)9-11-31(18,3)23(26)10-12-32(21,22)4/h14,16,19-24,26-30,34,38-39H,5-13,15H2,1-4H3,(H,33,35)(H,36,37)(H,40,41,42)/t16-,19+,20+,21-,22+,23+,24-,26+,27?,28-,29-,30+,31+,32-/m1/s1
• InChIKey: CJLQDQNCOHPBLH-WRMPXMNESA-N
• XLogP: 2.47
• TPSA: 199.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.82
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

The IUPAC name of (4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 101490083) is (4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

What is the SMILES notation for (4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

The canonical SMILES for (4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is CC(=O)NC1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1[C@H]1C=C2C[C@@H](OS(=O)(=O)O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]3[C@H]12.

What is the InChIKey of (4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

The InChIKey is CJLQDQNCOHPBLH-WRMPXMNESA-N. The full InChI is InChI=1S/C32H51NO11S/c1-16(5-8-25(36)37)21-6-7-22-26-20(30-27(33-17(2)35)29(39)28(38)24(15-34)43-30)14-18-13-19(44-45(40,41)42)9-11-31(18,3)23(26)10-12-32(21,22)4/h14,16,19-24,26-30,34,38-39H,5-13,15H2,1-4H3,(H,33,35)(H,36,37)(H,40,41,42)/t16-,19+,20+,21-,22+,23+,24-,26+,27?,28-,29-,30+,31+,32-/m1/s1.

What are the key properties of (4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

(4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 657.82 g/mol, XLogP of 2.47, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 101490083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).