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

C26H40O4 — CID 155467833

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

(4R)-4-[(3R,5R,9S,14S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 155467833) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is (4R)-4-[(3R,5R,9S,14S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[(3R,5R,9S,14S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• PubChem CID: 155467833
• Molecular Formula: C26H40O4
• Molecular Weight: 416.60 g/mol
• Exact Mass: 416.29
• IUPAC Name: (4R)-4-[(3R,5R,9S,14S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• SMILES: CC(=O)O[C@@H]1CCC2(C)[C@H](CCC3[C@@H]4CCC([C@H](C)CCC(=O)O)C4(C)C=C[C@@H]32)C1
• InChI: InChI=1S/C26H40O4/c1-16(5-10-24(28)29)21-8-9-22-20-7-6-18-15-19(30-17(2)27)11-13-25(18,3)23(20)12-14-26(21,22)4/h12,14,16,18-23H,5-11,13,15H2,1-4H3,(H,28,29)/t16-,18-,19-,20?,21?,22+,23+,25?,26?/m1/s1
• InChIKey: SAONZBGRFSSOTB-YEJXIUFJSA-N
• XLogP: 5.85
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.60
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R)-4-[(3R,5R,9S,14S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 155467833) is (4R)-4-[(3R,5R,9S,14S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

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

The canonical SMILES for (4R)-4-[(3R,5R,9S,14S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is CC(=O)O[C@@H]1CCC2(C)[C@H](CCC3[C@@H]4CCC([C@H](C)CCC(=O)O)C4(C)C=C[C@@H]32)C1.

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

The InChIKey is SAONZBGRFSSOTB-YEJXIUFJSA-N. The full InChI is InChI=1S/C26H40O4/c1-16(5-10-24(28)29)21-8-9-22-20-7-6-18-15-19(30-17(2)27)11-13-25(18,3)23(20)12-14-26(21,22)4/h12,14,16,18-23H,5-11,13,15H2,1-4H3,(H,28,29)/t16-,18-,19-,20?,21?,22+,23+,25?,26?/m1/s1.

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

(4R)-4-[(3R,5R,9S,14S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 416.60 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3R,5R,9S,14S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 155467833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).