[(1S,3Z,5R)-5-hydroxy-3-[(2E)-2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] octadecanoate

C45H76O4 — CID 10233601

IUPAC[(1S,3Z,5R)-5-hydroxy-3-[(2E)-2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] octadecanoate
SMILESC=C1/C(=C\C=C2/CCCC3(C)C([C@@H](C)CCCC(C)(C)O)=CCC23)C[C@@H](O)C[C@@H]1OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H76O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-43(47)49-42-34-39(46)33-38(36(42)3)28-27-37-25-23-32-45(6)40(29-30-41(37)45)35(2)24-22-31-44(4,5)48/h27-29,35,39,41-42,46,48H,3,7-26,30-34H2,1-2,4-6H3/b37-27+,38-28-/t35-,39+,41?,42-,45?/m0/s1
InChIKeySLDCIQQORWAMNX-JQSGEWPWSA-N
MW681.10 g/mol
LogP12.44
Rot. Bonds23

About [(1S,3Z,5R)-5-hydroxy-3-[(2E)-2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] octadecanoate

[(1S,3Z,5R)-5-hydroxy-3-[(2E)-2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] octadecanoate (PubChem CID 10233601) has the molecular formula C45H76O4 and a molecular weight of 681.10 g/mol. Its IUPAC name is [(1S,3Z,5R)-5-hydroxy-3-[(2E)-2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] octadecanoate.

Molecular Properties

Compound Name[(1S,3Z,5R)-5-hydroxy-3-[(2E)-2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] octadecanoate
PubChem CID10233601
Molecular FormulaC45H76O4
Molecular Weight681.10 g/mol
Exact Mass680.57
IUPAC Name[(1S,3Z,5R)-5-hydroxy-3-[(2E)-2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] octadecanoate
SMILESC=C1/C(=C\C=C2/CCCC3(C)C([C@@H](C)CCCC(C)(C)O)=CCC23)C[C@@H](O)C[C@@H]1OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H76O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-43(47)49-42-34-39(46)33-38(36(42)3)28-27-37-25-23-32-45(6)40(29-30-41(37)45)35(2)24-22-31-44(4,5)48/h27-29,35,39,41-42,46,48H,3,7-26,30-34H2,1-2,4-6H3/b37-27+,38-28-/t35-,39+,41?,42-,45?/m0/s1
InChIKeySLDCIQQORWAMNX-JQSGEWPWSA-N
XLogP12.44
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.10
LogP ≤ 512.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,3Z,5R)-5-hydroxy-3-[(2E)-2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] octadecanoate with MolForge

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Related Compounds

trans-(1R,3S,5Z)-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 59887784
tert-butyl (5R)-5-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5S)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hexanoate
CID 71680420
(3Z)-3-[(2E)-2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 142115399
(5Z)-3-chloro-5-[(2E)-2-[1-(6-ethyl-6-hydroxyoctan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 90121282
2-methylheptan-2-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate
CID 87347145
trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-methyliminooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 58581983
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-8-hydroxy-8-methylnon-6-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 24779630
7-[(4E)-4-[(2Z)-2-(5-chloro-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloctan-3-ol
CID 90121248
trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-nitrosooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90736399
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-methyliminooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-methyliminooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R,6E)-6-methoxyimino-7,7-dimethyloctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 172918141
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-4-(2,2-dimethylpropoxy)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 89059376
cis-(1S,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-(hydroxymethyl)-4-methylidenecyclohexan-1-ol
CID 10718964

Frequently Asked Questions

What is the IUPAC name of [(1S,3Z,5R)-5-hydroxy-3-[(2E)-2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] octadecanoate?
The IUPAC name of [(1S,3Z,5R)-5-hydroxy-3-[(2E)-2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] octadecanoate (CID 10233601) is [(1S,3Z,5R)-5-hydroxy-3-[(2E)-2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] octadecanoate.
What is the SMILES notation for [(1S,3Z,5R)-5-hydroxy-3-[(2E)-2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] octadecanoate?
The canonical SMILES for [(1S,3Z,5R)-5-hydroxy-3-[(2E)-2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] octadecanoate is C=C1/C(=C\C=C2/CCCC3(C)C([C@@H](C)CCCC(C)(C)O)=CCC23)C[C@@H](O)C[C@@H]1OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(1S,3Z,5R)-5-hydroxy-3-[(2E)-2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] octadecanoate?
The InChIKey is SLDCIQQORWAMNX-JQSGEWPWSA-N. The full InChI is InChI=1S/C45H76O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-43(47)49-42-34-39(46)33-38(36(42)3)28-27-37-25-23-32-45(6)40(29-30-41(37)45)35(2)24-22-31-44(4,5)48/h27-29,35,39,41-42,46,48H,3,7-26,30-34H2,1-2,4-6H3/b37-27+,38-28-/t35-,39+,41?,42-,45?/m0/s1.
What are the key properties of [(1S,3Z,5R)-5-hydroxy-3-[(2E)-2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] octadecanoate?
[(1S,3Z,5R)-5-hydroxy-3-[(2E)-2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] octadecanoate has a molecular weight of 681.10 g/mol, XLogP of 12.44, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3Z,5R)-5-hydroxy-3-[(2E)-2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] octadecanoate is sourced from PubChem (CID 10233601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).