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

C42H70O3 — CID 91201395

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

(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-octadec-9-enoyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 91201395) has the molecular formula C42H70O3 and a molecular weight of 623.02 g/mol. Its IUPAC name is (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-octadec-9-enoyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-octadec-9-enoyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• PubChem CID: 91201395
• Molecular Formula: C42H70O3
• Molecular Weight: 623.02 g/mol
• Exact Mass: 622.53
• IUPAC Name: (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-octadec-9-enoyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• SMILES: CCCCCCCCC=CCCCCCCCC(=O)C1=CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)O)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C42H70O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-39(43)33-27-29-41(3)34(31-33)22-23-35-37-25-24-36(32(2)21-26-40(44)45)42(37,4)30-28-38(35)41/h12-13,27,32,34-38H,5-11,14-26,28-31H2,1-4H3,(H,44,45)/t32-,34?,35+,36-,37+,38+,41+,42-/m1/s1
• InChIKey: BHAZLNXZTQXTAH-HSKAAQHGSA-N
• XLogP: 12.29
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.02
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-octadec-9-enoyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 91201395) is (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-octadec-9-enoyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

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

The canonical SMILES for (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-octadec-9-enoyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is CCCCCCCCC=CCCCCCCCC(=O)C1=CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)O)[C@@]4(C)CC[C@@H]32)C1.

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

The InChIKey is BHAZLNXZTQXTAH-HSKAAQHGSA-N. The full InChI is InChI=1S/C42H70O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-39(43)33-27-29-41(3)34(31-33)22-23-35-37-25-24-36(32(2)21-26-40(44)45)42(37,4)30-28-38(35)41/h12-13,27,32,34-38H,5-11,14-26,28-31H2,1-4H3,(H,44,45)/t32-,34?,35+,36-,37+,38+,41+,42-/m1/s1.

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

(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-octadec-9-enoyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 623.02 g/mol, XLogP of 12.29, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-octadec-9-enoyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 91201395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).