[(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] (Z,12R)-12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadec-9-enoate

C63H106O6 — CID 162391435

About [(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] (Z,12R)-12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadec-9-enoate

[(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] (Z,12R)-12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadec-9-enoate (PubChem CID 162391435) has the molecular formula C63H106O6 and a molecular weight of 959.53 g/mol. Its IUPAC name is [(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] (Z,12R)-12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadec-9-enoate.

Molecular Properties

• Compound Name: [(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] (Z,12R)-12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadec-9-enoate
• PubChem CID: 162391435
• Molecular Formula: C63H106O6
• Molecular Weight: 959.53 g/mol
• Exact Mass: 958.80
• IUPAC Name: [(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] (Z,12R)-12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadec-9-enoate
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](OC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C[C@@H]1O
• InChI: InChI=1S/C63H106O6/c1-8-10-12-14-15-16-17-18-19-20-21-22-26-29-33-41-60(65)68-55(39-31-13-11-9-2)40-32-28-25-23-24-27-30-34-42-61(66)69-56-49-54(52(4)59(64)50-56)44-43-53-38-36-48-63(7)57(45-46-58(53)63)51(3)37-35-47-62(5,6)67/h15-16,18-19,28,32,43-44,51,55-59,64,67H,4,8-14,17,20-27,29-31,33-42,45-50H2,1-3,5-7H3/b16-15-,19-18-,32-28-,53-43+,54-44-/t51-,55-,56-,57-,58+,59+,63-/m1/s1
• InChIKey: BKNVYGRAAKCMLK-BJEMLTQMSA-N
• XLogP: 17.63
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.53
LogP ≤ 5	17.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 [(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] (Z,12R)-12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadec-9-enoate?

The IUPAC name of [(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] (Z,12R)-12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadec-9-enoate (CID 162391435) is [(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] (Z,12R)-12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadec-9-enoate.

What is the SMILES notation for [(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] (Z,12R)-12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadec-9-enoate?

The canonical SMILES for [(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] (Z,12R)-12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadec-9-enoate is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](OC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C[C@@H]1O.

What is the InChIKey of [(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] (Z,12R)-12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadec-9-enoate?

The InChIKey is BKNVYGRAAKCMLK-BJEMLTQMSA-N. The full InChI is InChI=1S/C63H106O6/c1-8-10-12-14-15-16-17-18-19-20-21-22-26-29-33-41-60(65)68-55(39-31-13-11-9-2)40-32-28-25-23-24-27-30-34-42-61(66)69-56-49-54(52(4)59(64)50-56)44-43-53-38-36-48-63(7)57(45-46-58(53)63)51(3)37-35-47-62(5,6)67/h15-16,18-19,28,32,43-44,51,55-59,64,67H,4,8-14,17,20-27,29-31,33-42,45-50H2,1-3,5-7H3/b16-15-,19-18-,32-28-,53-43+,54-44-/t51-,55-,56-,57-,58+,59+,63-/m1/s1.

What are the key properties of [(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] (Z,12R)-12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadec-9-enoate?

[(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] (Z,12R)-12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadec-9-enoate has a molecular weight of 959.53 g/mol, XLogP of 17.63, 37 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] (Z,12R)-12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadec-9-enoate is sourced from PubChem (CID 162391435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).