(Z)-1-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl]-12-hydroxyoctadec-9-en-1-one

C45H76O5 — CID 155698956

About (Z)-1-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl]-12-hydroxyoctadec-9-en-1-one

(Z)-1-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl]-12-hydroxyoctadec-9-en-1-one (PubChem CID 155698956) has the molecular formula C45H76O5 and a molecular weight of 697.10 g/mol. Its IUPAC name is (Z)-1-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl]-12-hydroxyoctadec-9-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl]-12-hydroxyoctadec-9-en-1-one
• PubChem CID: 155698956
• Molecular Formula: C45H76O5
• Molecular Weight: 697.10 g/mol
• Exact Mass: 696.57
• IUPAC Name: (Z)-1-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl]-12-hydroxyoctadec-9-en-1-one
• SMILES: C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC(C(=O)CCCCCCC/C=C\CC(O)CCCCCC)[C@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C45H76O5/c1-7-8-9-16-23-37(46)24-17-14-12-10-11-13-15-18-25-41(48)39-32-40-35(26-27-36-30-38(47)31-42(49)34(36)3)22-20-29-45(40,6)43(39)33(2)21-19-28-44(4,5)50/h14,17,26-27,33,37-40,42-43,46-47,49-50H,3,7-13,15-16,18-25,28-32H2,1-2,4-6H3/b17-14-,35-26+,36-27+/t33-,37?,38-,39?,40+,42+,43-,45+/m1/s1
• InChIKey: WNDWEPPEWMZYRA-RMKIRUPLSA-N
• XLogP: 10.51
• TPSA: 97.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.10
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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 (Z)-1-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl]-12-hydroxyoctadec-9-en-1-one?

The IUPAC name of (Z)-1-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl]-12-hydroxyoctadec-9-en-1-one (CID 155698956) is (Z)-1-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl]-12-hydroxyoctadec-9-en-1-one.

What is the SMILES notation for (Z)-1-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl]-12-hydroxyoctadec-9-en-1-one?

The canonical SMILES for (Z)-1-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl]-12-hydroxyoctadec-9-en-1-one is C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC(C(=O)CCCCCCC/C=C\CC(O)CCCCCC)[C@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of (Z)-1-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl]-12-hydroxyoctadec-9-en-1-one?

The InChIKey is WNDWEPPEWMZYRA-RMKIRUPLSA-N. The full InChI is InChI=1S/C45H76O5/c1-7-8-9-16-23-37(46)24-17-14-12-10-11-13-15-18-25-41(48)39-32-40-35(26-27-36-30-38(47)31-42(49)34(36)3)22-20-29-45(40,6)43(39)33(2)21-19-28-44(4,5)50/h14,17,26-27,33,37-40,42-43,46-47,49-50H,3,7-13,15-16,18-25,28-32H2,1-2,4-6H3/b17-14-,35-26+,36-27+/t33-,37?,38-,39?,40+,42+,43-,45+/m1/s1.

What are the key properties of (Z)-1-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl]-12-hydroxyoctadec-9-en-1-one?

(Z)-1-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl]-12-hydroxyoctadec-9-en-1-one has a molecular weight of 697.10 g/mol, XLogP of 10.51, 22 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl]-12-hydroxyoctadec-9-en-1-one is sourced from PubChem (CID 155698956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).