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

C27H42O3 — CID 163909808

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

(4R)-4-[(6E,8R,9S,13R,17R)-6-ethylidene-10,13,15-trimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 163909808) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is (4R)-4-[(6E,8R,9S,13R,17R)-6-ethylidene-10,13,15-trimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[(6E,8R,9S,13R,17R)-6-ethylidene-10,13,15-trimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• PubChem CID: 163909808
• Molecular Formula: C27H42O3
• Molecular Weight: 414.63 g/mol
• Exact Mass: 414.31
• IUPAC Name: (4R)-4-[(6E,8R,9S,13R,17R)-6-ethylidene-10,13,15-trimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• SMILES: C/C=C1/C(=O)[C@H]2C3C(C)C[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CC[C@@H]2C2(C)CCCCC12
• InChI: InChI=1S/C27H42O3/c1-6-18-19-9-7-8-13-26(19,4)20-12-14-27(5)21(16(2)10-11-22(28)29)15-17(3)24(27)23(20)25(18)30/h6,16-17,19-21,23-24H,7-15H2,1-5H3,(H,28,29)/b18-6+/t16-,17?,19?,20+,21-,23-,24?,26?,27-/m1/s1
• InChIKey: QRCKHWRWBGGTNL-ZSFLGCKSSA-N
• XLogP: 6.52
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.63
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R)-4-[(6E,8R,9S,13R,17R)-6-ethylidene-10,13,15-trimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 163909808) is (4R)-4-[(6E,8R,9S,13R,17R)-6-ethylidene-10,13,15-trimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

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

The canonical SMILES for (4R)-4-[(6E,8R,9S,13R,17R)-6-ethylidene-10,13,15-trimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is C/C=C1/C(=O)[C@H]2C3C(C)C[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CC[C@@H]2C2(C)CCCCC12.

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

The InChIKey is QRCKHWRWBGGTNL-ZSFLGCKSSA-N. The full InChI is InChI=1S/C27H42O3/c1-6-18-19-9-7-8-13-26(19,4)20-12-14-27(5)21(16(2)10-11-22(28)29)15-17(3)24(27)23(20)25(18)30/h6,16-17,19-21,23-24H,7-15H2,1-5H3,(H,28,29)/b18-6+/t16-,17?,19?,20+,21-,23-,24?,26?,27-/m1/s1.

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

(4R)-4-[(6E,8R,9S,13R,17R)-6-ethylidene-10,13,15-trimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 414.63 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(6E,8R,9S,13R,17R)-6-ethylidene-10,13,15-trimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 163909808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).