[(1R,3Z)-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-acetyloxyoctadec-9-enoate

C47H78O6 — CID 177063012

About [(1R,3Z)-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-acetyloxyoctadec-9-enoate

[(1R,3Z)-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-acetyloxyoctadec-9-enoate (PubChem CID 177063012) has the molecular formula C47H78O6 and a molecular weight of 739.13 g/mol. Its IUPAC name is [(1R,3Z)-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-acetyloxyoctadec-9-enoate.

Molecular Properties

• Compound Name: [(1R,3Z)-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-acetyloxyoctadec-9-enoate
• PubChem CID: 177063012
• Molecular Formula: C47H78O6
• Molecular Weight: 739.13 g/mol
• Exact Mass: 738.58
• IUPAC Name: [(1R,3Z)-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-acetyloxyoctadec-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(C)=O)CC1O
• InChI: InChI=1S/C47H78O6/c1-8-9-10-17-24-40(52-37(4)48)25-18-15-13-11-12-14-16-19-26-45(50)53-41-33-39(36(3)44(49)34-41)28-27-38-23-21-32-47(7)42(29-30-43(38)47)35(2)22-20-31-46(5,6)51/h15,18,27-28,35,40-44,49,51H,3,8-14,16-17,19-26,29-34H2,1-2,4-7H3/b18-15-,38-27+,39-28-/t35-,40-,41-,42-,43+,44?,47-/m1/s1
• InChIKey: FGMOMTPBNGFIGY-GVBXEVJDSA-N
• XLogP: 11.83
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.13
LogP ≤ 5	11.83
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)-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-acetyloxyoctadec-9-enoate?

The IUPAC name of [(1R,3Z)-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-acetyloxyoctadec-9-enoate (CID 177063012) is [(1R,3Z)-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-acetyloxyoctadec-9-enoate.

What is the SMILES notation for [(1R,3Z)-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-acetyloxyoctadec-9-enoate?

The canonical SMILES for [(1R,3Z)-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-acetyloxyoctadec-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(C)=O)CC1O.

What is the InChIKey of [(1R,3Z)-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-acetyloxyoctadec-9-enoate?

The InChIKey is FGMOMTPBNGFIGY-GVBXEVJDSA-N. The full InChI is InChI=1S/C47H78O6/c1-8-9-10-17-24-40(52-37(4)48)25-18-15-13-11-12-14-16-19-26-45(50)53-41-33-39(36(3)44(49)34-41)28-27-38-23-21-32-47(7)42(29-30-43(38)47)35(2)22-20-31-46(5,6)51/h15,18,27-28,35,40-44,49,51H,3,8-14,16-17,19-26,29-34H2,1-2,4-7H3/b18-15-,38-27+,39-28-/t35-,40-,41-,42-,43+,44?,47-/m1/s1.

What are the key properties of [(1R,3Z)-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-acetyloxyoctadec-9-enoate?

[(1R,3Z)-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-acetyloxyoctadec-9-enoate has a molecular weight of 739.13 g/mol, XLogP of 11.83, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3Z)-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-acetyloxyoctadec-9-enoate is sourced from PubChem (CID 177063012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).