(9Z,12Z)-2-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]octadeca-9,12-dienoic acid

C45H78O3 — CID 141113267

About (9Z,12Z)-2-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]octadeca-9,12-dienoic acid

(9Z,12Z)-2-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]octadeca-9,12-dienoic acid (PubChem CID 141113267) has the molecular formula C45H78O3 and a molecular weight of 667.12 g/mol. Its IUPAC name is (9Z,12Z)-2-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]octadeca-9,12-dienoic acid.

Molecular Properties

• Compound Name: (9Z,12Z)-2-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]octadeca-9,12-dienoic acid
• PubChem CID: 141113267
• Molecular Formula: C45H78O3
• Molecular Weight: 667.12 g/mol
• Exact Mass: 666.60
• IUPAC Name: (9Z,12Z)-2-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]octadeca-9,12-dienoic acid
• SMILES: CCCCC/C=C\C/C=C\CCCCCCC(C(=O)O)C1C[C@@H](O)C[C@H]2CC[C@@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]3[C@@]12C
• InChI: InChI=1S/C45H78O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-38(43(47)48)42-32-36(46)31-35-25-26-37-40-28-27-39(34(4)23-21-22-33(2)3)44(40,5)30-29-41(37)45(35,42)6/h11-12,14-15,33-42,46H,7-10,13,16-32H2,1-6H3,(H,47,48)/b12-11-,15-14-/t34-,35-,36+,37-,38?,39-,40+,41+,42?,44-,45+/m1/s1
• InChIKey: OICFWBYDPQZMJL-LOFATGHUSA-N
• XLogP: 12.82
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.12
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	2
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 (9Z,12Z)-2-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]octadeca-9,12-dienoic acid?

The IUPAC name of (9Z,12Z)-2-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]octadeca-9,12-dienoic acid (CID 141113267) is (9Z,12Z)-2-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]octadeca-9,12-dienoic acid.

What is the SMILES notation for (9Z,12Z)-2-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]octadeca-9,12-dienoic acid?

The canonical SMILES for (9Z,12Z)-2-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]octadeca-9,12-dienoic acid is CCCCC/C=C\C/C=C\CCCCCCC(C(=O)O)C1C[C@@H](O)C[C@H]2CC[C@@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]3[C@@]12C.

What is the InChIKey of (9Z,12Z)-2-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]octadeca-9,12-dienoic acid?

The InChIKey is OICFWBYDPQZMJL-LOFATGHUSA-N. The full InChI is InChI=1S/C45H78O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-38(43(47)48)42-32-36(46)31-35-25-26-37-40-28-27-39(34(4)23-21-22-33(2)3)44(40,5)30-29-41(37)45(35,42)6/h11-12,14-15,33-42,46H,7-10,13,16-32H2,1-6H3,(H,47,48)/b12-11-,15-14-/t34-,35-,36+,37-,38?,39-,40+,41+,42?,44-,45+/m1/s1.

What are the key properties of (9Z,12Z)-2-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]octadeca-9,12-dienoic acid?

(9Z,12Z)-2-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]octadeca-9,12-dienoic acid has a molecular weight of 667.12 g/mol, XLogP of 12.82, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (9Z,12Z)-2-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]octadeca-9,12-dienoic acid is sourced from PubChem (CID 141113267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).