(9E,12E)-2-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadeca-9,12-dienoic acid

C45H76O2 — CID 67706974

About (9E,12E)-2-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadeca-9,12-dienoic acid

(9E,12E)-2-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadeca-9,12-dienoic acid (PubChem CID 67706974) has the molecular formula C45H76O2 and a molecular weight of 649.10 g/mol. Its IUPAC name is (9E,12E)-2-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadeca-9,12-dienoic acid.

Molecular Properties

• Compound Name: (9E,12E)-2-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadeca-9,12-dienoic acid
• PubChem CID: 67706974
• Molecular Formula: C45H76O2
• Molecular Weight: 649.10 g/mol
• Exact Mass: 648.58
• IUPAC Name: (9E,12E)-2-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadeca-9,12-dienoic acid
• SMILES: CCCCC/C=C/C/C=C/CCCCCCC(C(=O)O)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-38(43(46)47)36-29-31-44(5)37(33-36)25-26-39-41-28-27-40(35(4)23-21-22-34(2)3)45(41,6)32-30-42(39)44/h11-12,14-15,25,34-36,38-42H,7-10,13,16-24,26-33H2,1-6H3,(H,46,47)/b12-11+,15-14+/t35-,36+,38?,39+,40-,41+,42+,44+,45-/m1/s1
• InChIKey: AGHDIMIMJDVNTH-BZYRGVTQSA-N
• XLogP: 13.77
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.10
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

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 (9E,12E)-2-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadeca-9,12-dienoic acid?

The IUPAC name of (9E,12E)-2-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadeca-9,12-dienoic acid (CID 67706974) is (9E,12E)-2-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadeca-9,12-dienoic acid.

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

The canonical SMILES for (9E,12E)-2-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadeca-9,12-dienoic acid is CCCCC/C=C/C/C=C/CCCCCCC(C(=O)O)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1.

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

The InChIKey is AGHDIMIMJDVNTH-BZYRGVTQSA-N. The full InChI is InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-38(43(46)47)36-29-31-44(5)37(33-36)25-26-39-41-28-27-40(35(4)23-21-22-34(2)3)45(41,6)32-30-42(39)44/h11-12,14-15,25,34-36,38-42H,7-10,13,16-24,26-33H2,1-6H3,(H,46,47)/b12-11+,15-14+/t35-,36+,38?,39+,40-,41+,42+,44+,45-/m1/s1.

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

(9E,12E)-2-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadeca-9,12-dienoic acid has a molecular weight of 649.10 g/mol, XLogP of 13.77, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (9E,12E)-2-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadeca-9,12-dienoic acid is sourced from PubChem (CID 67706974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).