(4R)-4-[(3Z,5S,7E,8R,9S,10S,13R,14S,17R)-3,7-di(ethylidene)-10,13-dimethyl-12-oxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

C28H42O3 — CID 102132219

About (4R)-4-[(3Z,5S,7E,8R,9S,10S,13R,14S,17R)-3,7-di(ethylidene)-10,13-dimethyl-12-oxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

(4R)-4-[(3Z,5S,7E,8R,9S,10S,13R,14S,17R)-3,7-di(ethylidene)-10,13-dimethyl-12-oxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 102132219) has the molecular formula C28H42O3 and a molecular weight of 426.64 g/mol. Its IUPAC name is (4R)-4-[(3Z,5S,7E,8R,9S,10S,13R,14S,17R)-3,7-di(ethylidene)-10,13-dimethyl-12-oxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[(3Z,5S,7E,8R,9S,10S,13R,14S,17R)-3,7-di(ethylidene)-10,13-dimethyl-12-oxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
• PubChem CID: 102132219
• Molecular Formula: C28H42O3
• Molecular Weight: 426.64 g/mol
• Exact Mass: 426.31
• IUPAC Name: (4R)-4-[(3Z,5S,7E,8R,9S,10S,13R,14S,17R)-3,7-di(ethylidene)-10,13-dimethyl-12-oxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
• SMILES: C/C=C1/CC[C@@]2(C)[C@@H](C1)C/C(=C\C)[C@@H]1[C@@H]2CC(=O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12
• InChI: InChI=1S/C28H42O3/c1-6-18-12-13-27(4)20(14-18)15-19(7-2)26-22-10-9-21(17(3)8-11-25(30)31)28(22,5)24(29)16-23(26)27/h6-7,17,20-23,26H,8-16H2,1-5H3,(H,30,31)/b18-6-,19-7+/t17-,20+,21-,22+,23+,26+,27+,28-/m1/s1
• InChIKey: RINIEXOMDWXVOR-SKHWVFRESA-N
• XLogP: 6.83
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.64
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3Z,5S,7E,8R,9S,10S,13R,14S,17R)-3,7-di(ethylidene)-10,13-dimethyl-12-oxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?

The IUPAC name of (4R)-4-[(3Z,5S,7E,8R,9S,10S,13R,14S,17R)-3,7-di(ethylidene)-10,13-dimethyl-12-oxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 102132219) is (4R)-4-[(3Z,5S,7E,8R,9S,10S,13R,14S,17R)-3,7-di(ethylidene)-10,13-dimethyl-12-oxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.

What is the SMILES notation for (4R)-4-[(3Z,5S,7E,8R,9S,10S,13R,14S,17R)-3,7-di(ethylidene)-10,13-dimethyl-12-oxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?

The canonical SMILES for (4R)-4-[(3Z,5S,7E,8R,9S,10S,13R,14S,17R)-3,7-di(ethylidene)-10,13-dimethyl-12-oxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is C/C=C1/CC[C@@]2(C)[C@@H](C1)C/C(=C\C)[C@@H]1[C@@H]2CC(=O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12.

What is the InChIKey of (4R)-4-[(3Z,5S,7E,8R,9S,10S,13R,14S,17R)-3,7-di(ethylidene)-10,13-dimethyl-12-oxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?

The InChIKey is RINIEXOMDWXVOR-SKHWVFRESA-N. The full InChI is InChI=1S/C28H42O3/c1-6-18-12-13-27(4)20(14-18)15-19(7-2)26-22-10-9-21(17(3)8-11-25(30)31)28(22,5)24(29)16-23(26)27/h6-7,17,20-23,26H,8-16H2,1-5H3,(H,30,31)/b18-6-,19-7+/t17-,20+,21-,22+,23+,26+,27+,28-/m1/s1.

What are the key properties of (4R)-4-[(3Z,5S,7E,8R,9S,10S,13R,14S,17R)-3,7-di(ethylidene)-10,13-dimethyl-12-oxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?

(4R)-4-[(3Z,5S,7E,8R,9S,10S,13R,14S,17R)-3,7-di(ethylidene)-10,13-dimethyl-12-oxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 426.64 g/mol, XLogP of 6.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3Z,5S,7E,8R,9S,10S,13R,14S,17R)-3,7-di(ethylidene)-10,13-dimethyl-12-oxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 102132219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).