(1S,4R,5R)-4-[(3S,5E,7S,12S,13E,16R,17E)-18-[(1S,4R,5S)-4-hydroxy-2,2,5-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-5,13,17-trienyl]-3,3,5-trimethylcyclohexan-1-ol

C40H72O2 — CID 132990876

IUPAC(1S,4R,5R)-4-[(3S,5E,7S,12S,13E,16R,17E)-18-[(1S,4R,5S)-4-hydroxy-2,2,5-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-5,13,17-trienyl]-3,3,5-trimethylcyclohexan-1-ol
SMILESC[C@H](C/C=C/[C@@H](C)CCCC[C@H](C)/C=C/C[C@@H](C)/C=C/[C@@H]1C[C@H](C)[C@H](O)CC1(C)C)CC[C@@H]1[C@H](C)C[C@H](O)CC1(C)C
InChIInChI=1S/C40H72O2/c1-29(17-13-19-31(3)21-23-35-25-34(6)38(42)28-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-37-33(5)26-36(41)27-40(37,9)10/h13-14,17-18,21,23,29-38,41-42H,11-12,15-16,19-20,22,24-28H2,1-10H3/b17-13+,18-14+,23-21+/t29-,30-,31+,32+,33+,34-,35+,36-,37+,38+/m0/s1
InChIKeyXXFOCRYAPMKGHO-XANHHQHKSA-N
MW585.01 g/mol
LogP11.19
Rot. Bonds16

About (1S,4R,5R)-4-[(3S,5E,7S,12S,13E,16R,17E)-18-[(1S,4R,5S)-4-hydroxy-2,2,5-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-5,13,17-trienyl]-3,3,5-trimethylcyclohexan-1-ol

(1S,4R,5R)-4-[(3S,5E,7S,12S,13E,16R,17E)-18-[(1S,4R,5S)-4-hydroxy-2,2,5-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-5,13,17-trienyl]-3,3,5-trimethylcyclohexan-1-ol (PubChem CID 132990876) has the molecular formula C40H72O2 and a molecular weight of 585.01 g/mol. Its IUPAC name is (1S,4R,5R)-4-[(3S,5E,7S,12S,13E,16R,17E)-18-[(1S,4R,5S)-4-hydroxy-2,2,5-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-5,13,17-trienyl]-3,3,5-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Name(1S,4R,5R)-4-[(3S,5E,7S,12S,13E,16R,17E)-18-[(1S,4R,5S)-4-hydroxy-2,2,5-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-5,13,17-trienyl]-3,3,5-trimethylcyclohexan-1-ol
PubChem CID132990876
Molecular FormulaC40H72O2
Molecular Weight585.01 g/mol
Exact Mass584.55
IUPAC Name(1S,4R,5R)-4-[(3S,5E,7S,12S,13E,16R,17E)-18-[(1S,4R,5S)-4-hydroxy-2,2,5-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-5,13,17-trienyl]-3,3,5-trimethylcyclohexan-1-ol
SMILESC[C@H](C/C=C/[C@@H](C)CCCC[C@H](C)/C=C/C[C@@H](C)/C=C/[C@@H]1C[C@H](C)[C@H](O)CC1(C)C)CC[C@@H]1[C@H](C)C[C@H](O)CC1(C)C
InChIInChI=1S/C40H72O2/c1-29(17-13-19-31(3)21-23-35-25-34(6)38(42)28-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-37-33(5)26-36(41)27-40(37,9)10/h13-14,17-18,21,23,29-38,41-42H,11-12,15-16,19-20,22,24-28H2,1-10H3/b17-13+,18-14+,23-21+/t29-,30-,31+,32+,33+,34-,35+,36-,37+,38+/m0/s1
InChIKeyXXFOCRYAPMKGHO-XANHHQHKSA-N
XLogP11.19
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.01
LogP ≤ 511.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4R,5R)-4-[(3S,5E,7S,12S,13E,16R,17E)-18-[(1S,4R,5S)-4-hydroxy-2,2,5-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-5,13,17-trienyl]-3,3,5-trimethylcyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-4-[(3S,5E,7S,12S,13E,16R,17E)-18-[(1S,4R,5S)-4-hydroxy-2,2,5-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-5,13,17-trienyl]-3,3,5-trimethylcyclohexan-1-ol?
The IUPAC name of (1S,4R,5R)-4-[(3S,5E,7S,12S,13E,16R,17E)-18-[(1S,4R,5S)-4-hydroxy-2,2,5-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-5,13,17-trienyl]-3,3,5-trimethylcyclohexan-1-ol (CID 132990876) is (1S,4R,5R)-4-[(3S,5E,7S,12S,13E,16R,17E)-18-[(1S,4R,5S)-4-hydroxy-2,2,5-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-5,13,17-trienyl]-3,3,5-trimethylcyclohexan-1-ol.
What is the SMILES notation for (1S,4R,5R)-4-[(3S,5E,7S,12S,13E,16R,17E)-18-[(1S,4R,5S)-4-hydroxy-2,2,5-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-5,13,17-trienyl]-3,3,5-trimethylcyclohexan-1-ol?
The canonical SMILES for (1S,4R,5R)-4-[(3S,5E,7S,12S,13E,16R,17E)-18-[(1S,4R,5S)-4-hydroxy-2,2,5-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-5,13,17-trienyl]-3,3,5-trimethylcyclohexan-1-ol is C[C@H](C/C=C/[C@@H](C)CCCC[C@H](C)/C=C/C[C@@H](C)/C=C/[C@@H]1C[C@H](C)[C@H](O)CC1(C)C)CC[C@@H]1[C@H](C)C[C@H](O)CC1(C)C.
What is the InChIKey of (1S,4R,5R)-4-[(3S,5E,7S,12S,13E,16R,17E)-18-[(1S,4R,5S)-4-hydroxy-2,2,5-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-5,13,17-trienyl]-3,3,5-trimethylcyclohexan-1-ol?
The InChIKey is XXFOCRYAPMKGHO-XANHHQHKSA-N. The full InChI is InChI=1S/C40H72O2/c1-29(17-13-19-31(3)21-23-35-25-34(6)38(42)28-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-37-33(5)26-36(41)27-40(37,9)10/h13-14,17-18,21,23,29-38,41-42H,11-12,15-16,19-20,22,24-28H2,1-10H3/b17-13+,18-14+,23-21+/t29-,30-,31+,32+,33+,34-,35+,36-,37+,38+/m0/s1.
What are the key properties of (1S,4R,5R)-4-[(3S,5E,7S,12S,13E,16R,17E)-18-[(1S,4R,5S)-4-hydroxy-2,2,5-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-5,13,17-trienyl]-3,3,5-trimethylcyclohexan-1-ol?
(1S,4R,5R)-4-[(3S,5E,7S,12S,13E,16R,17E)-18-[(1S,4R,5S)-4-hydroxy-2,2,5-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-5,13,17-trienyl]-3,3,5-trimethylcyclohexan-1-ol has a molecular weight of 585.01 g/mol, XLogP of 11.19, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-4-[(3S,5E,7S,12S,13E,16R,17E)-18-[(1S,4R,5S)-4-hydroxy-2,2,5-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-5,13,17-trienyl]-3,3,5-trimethylcyclohexan-1-ol is sourced from PubChem (CID 132990876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).