[(5S,8S,9S,10S,13R,14S,17R)-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] (9Z,12Z)-octadeca-9,12-dienoate

C45H78O2 — CID 69169506

About [(5S,8S,9S,10S,13R,14S,17R)-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] (9Z,12Z)-octadeca-9,12-dienoate

[(5S,8S,9S,10S,13R,14S,17R)-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] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 69169506) has the molecular formula C45H78O2 and a molecular weight of 651.12 g/mol. Its IUPAC name is [(5S,8S,9S,10S,13R,14S,17R)-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] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(5S,8S,9S,10S,13R,14S,17R)-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] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 69169506
• Molecular Formula: C45H78O2
• Molecular Weight: 651.12 g/mol
• Exact Mass: 650.60
• IUPAC Name: [(5S,8S,9S,10S,13R,14S,17R)-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] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC1CCC[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/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-43(46)47-42-27-23-26-37-29-30-38-40-32-31-39(36(4)25-22-24-35(2)3)44(40,5)34-33-41(38)45(37,42)6/h11-12,14-15,35-42H,7-10,13,16-34H2,1-6H3/b12-11-,15-14-/t36-,37+,38+,39-,40+,41+,42?,44-,45+/m1/s1
• InChIKey: MTUCBVQKAPTVLF-GFYUCXONSA-N
• XLogP: 13.83
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.12
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	0
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 [(5S,8S,9S,10S,13R,14S,17R)-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] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [(5S,8S,9S,10S,13R,14S,17R)-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] (9Z,12Z)-octadeca-9,12-dienoate (CID 69169506) is [(5S,8S,9S,10S,13R,14S,17R)-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] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [(5S,8S,9S,10S,13R,14S,17R)-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] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [(5S,8S,9S,10S,13R,14S,17R)-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] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC1CCC[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 [(5S,8S,9S,10S,13R,14S,17R)-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] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is MTUCBVQKAPTVLF-GFYUCXONSA-N. The full InChI is InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-43(46)47-42-27-23-26-37-29-30-38-40-32-31-39(36(4)25-22-24-35(2)3)44(40,5)34-33-41(38)45(37,42)6/h11-12,14-15,35-42H,7-10,13,16-34H2,1-6H3/b12-11-,15-14-/t36-,37+,38+,39-,40+,41+,42?,44-,45+/m1/s1.

What are the key properties of [(5S,8S,9S,10S,13R,14S,17R)-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] (9Z,12Z)-octadeca-9,12-dienoate?

[(5S,8S,9S,10S,13R,14S,17R)-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] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 651.12 g/mol, XLogP of 13.83, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,8S,9S,10S,13R,14S,17R)-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] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 69169506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).