[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-dodecanoyl-6-methyl-8-oxononadecan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate

C69H122O4 — CID 141465243

About [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-dodecanoyl-6-methyl-8-oxononadecan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate

[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-dodecanoyl-6-methyl-8-oxononadecan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate (PubChem CID 141465243) has the molecular formula C69H122O4 and a molecular weight of 1015.73 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-dodecanoyl-6-methyl-8-oxononadecan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-dodecanoyl-6-methyl-8-oxononadecan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
• PubChem CID: 141465243
• Molecular Formula: C69H122O4
• Molecular Weight: 1015.73 g/mol
• Exact Mass: 1014.93
• IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-dodecanoyl-6-methyl-8-oxononadecan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=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(=O)CCCCCCCCCCC)C(=O)CCCCCCCCCCC)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C69H122O4/c1-8-11-14-17-20-23-24-25-26-27-28-31-34-37-40-46-66(72)73-59-51-53-68(6)58(55-59)47-48-60-62-50-49-61(69(62,7)54-52-63(60)68)56(4)42-41-43-57(5)67(64(70)44-38-35-32-29-21-18-15-12-9-2)65(71)45-39-36-33-30-22-19-16-13-10-3/h25-26,47,56-57,59-63,67H,8-24,27-46,48-55H2,1-7H3/b26-25-/t56-,57?,59+,60+,61-,62+,63+,68+,69-/m1/s1
• InChIKey: ONNJRLQHKUTLRL-CEYKTKQVSA-N
• XLogP: 21.55
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 44
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.73
LogP ≤ 5	21.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-dodecanoyl-6-methyl-8-oxononadecan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate?

The IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-dodecanoyl-6-methyl-8-oxononadecan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate (CID 141465243) is [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-dodecanoyl-6-methyl-8-oxononadecan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate.

What is the SMILES notation for [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-dodecanoyl-6-methyl-8-oxononadecan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate?

The canonical SMILES for [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-dodecanoyl-6-methyl-8-oxononadecan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=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(=O)CCCCCCCCCCC)C(=O)CCCCCCCCCCC)[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-dodecanoyl-6-methyl-8-oxononadecan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate?

The InChIKey is ONNJRLQHKUTLRL-CEYKTKQVSA-N. The full InChI is InChI=1S/C69H122O4/c1-8-11-14-17-20-23-24-25-26-27-28-31-34-37-40-46-66(72)73-59-51-53-68(6)58(55-59)47-48-60-62-50-49-61(69(62,7)54-52-63(60)68)56(4)42-41-43-57(5)67(64(70)44-38-35-32-29-21-18-15-12-9-2)65(71)45-39-36-33-30-22-19-16-13-10-3/h25-26,47,56-57,59-63,67H,8-24,27-46,48-55H2,1-7H3/b26-25-/t56-,57?,59+,60+,61-,62+,63+,68+,69-/m1/s1.

What are the key properties of [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-dodecanoyl-6-methyl-8-oxononadecan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate?

[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-dodecanoyl-6-methyl-8-oxononadecan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate has a molecular weight of 1015.73 g/mol, XLogP of 21.55, 44 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-dodecanoyl-6-methyl-8-oxononadecan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 141465243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).