6-[[(1R,2R)-2-[1-(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethylideneamino]cyclohexyl]iminomethyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaen-5-ol

C41H44N2O2 — CID 136799540

IUPAC6-[[(1R,2R)-2-[1-(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethylideneamino]cyclohexyl]iminomethyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaen-5-ol
SMILESC/C(=N\[C@@H]1CCCC[C@H]1/N=C/c1c2ccc(c1O)CCc1ccc(cc1)CC2)c1c2ccc(c1O)CCc1ccc(cc1)CC2
InChIInChI=1S/C41H44N2O2/c1-27(39-33-19-15-29-8-12-31(13-9-29)17-21-35(25-23-33)41(39)45)43-38-5-3-2-4-37(38)42-26-36-32-18-14-28-6-10-30(11-7-28)16-20-34(24-22-32)40(36)44/h6-13,22-26,37-38,44-45H,2-5,14-21H2,1H3/b42-26+,43-27+/t37-,38-/m1/s1
InChIKeyVQIKNSWPKUFUKC-GMZZSGJTSA-N
MW596.82 g/mol
LogP8.10
Rot. Bonds4

About 6-[[(1R,2R)-2-[1-(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethylideneamino]cyclohexyl]iminomethyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaen-5-ol

6-[[(1R,2R)-2-[1-(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethylideneamino]cyclohexyl]iminomethyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaen-5-ol (PubChem CID 136799540) has the molecular formula C41H44N2O2 and a molecular weight of 596.82 g/mol. Its IUPAC name is 6-[[(1R,2R)-2-[1-(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethylideneamino]cyclohexyl]iminomethyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaen-5-ol.

Molecular Properties

Compound Name6-[[(1R,2R)-2-[1-(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethylideneamino]cyclohexyl]iminomethyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaen-5-ol
PubChem CID136799540
Molecular FormulaC41H44N2O2
Molecular Weight596.82 g/mol
Exact Mass596.34
IUPAC Name6-[[(1R,2R)-2-[1-(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethylideneamino]cyclohexyl]iminomethyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaen-5-ol
SMILESC/C(=N\[C@@H]1CCCC[C@H]1/N=C/c1c2ccc(c1O)CCc1ccc(cc1)CC2)c1c2ccc(c1O)CCc1ccc(cc1)CC2
InChIInChI=1S/C41H44N2O2/c1-27(39-33-19-15-29-8-12-31(13-9-29)17-21-35(25-23-33)41(39)45)43-38-5-3-2-4-37(38)42-26-36-32-18-14-28-6-10-30(11-7-28)16-20-34(24-22-32)40(36)44/h6-13,22-26,37-38,44-45H,2-5,14-21H2,1H3/b42-26+,43-27+/t37-,38-/m1/s1
InChIKeyVQIKNSWPKUFUKC-GMZZSGJTSA-N
XLogP8.10
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.82
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-[[(1R,2R)-2-[1-(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethylideneamino]cyclohexyl]iminomethyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaen-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2R)-2-[1-(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethylideneamino]cyclohexyl]iminomethyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaen-5-ol?
The IUPAC name of 6-[[(1R,2R)-2-[1-(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethylideneamino]cyclohexyl]iminomethyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaen-5-ol (CID 136799540) is 6-[[(1R,2R)-2-[1-(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethylideneamino]cyclohexyl]iminomethyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaen-5-ol.
What is the SMILES notation for 6-[[(1R,2R)-2-[1-(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethylideneamino]cyclohexyl]iminomethyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaen-5-ol?
The canonical SMILES for 6-[[(1R,2R)-2-[1-(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethylideneamino]cyclohexyl]iminomethyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaen-5-ol is C/C(=N\[C@@H]1CCCC[C@H]1/N=C/c1c2ccc(c1O)CCc1ccc(cc1)CC2)c1c2ccc(c1O)CCc1ccc(cc1)CC2.
What is the InChIKey of 6-[[(1R,2R)-2-[1-(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethylideneamino]cyclohexyl]iminomethyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaen-5-ol?
The InChIKey is VQIKNSWPKUFUKC-GMZZSGJTSA-N. The full InChI is InChI=1S/C41H44N2O2/c1-27(39-33-19-15-29-8-12-31(13-9-29)17-21-35(25-23-33)41(39)45)43-38-5-3-2-4-37(38)42-26-36-32-18-14-28-6-10-30(11-7-28)16-20-34(24-22-32)40(36)44/h6-13,22-26,37-38,44-45H,2-5,14-21H2,1H3/b42-26+,43-27+/t37-,38-/m1/s1.
What are the key properties of 6-[[(1R,2R)-2-[1-(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethylideneamino]cyclohexyl]iminomethyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaen-5-ol?
6-[[(1R,2R)-2-[1-(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethylideneamino]cyclohexyl]iminomethyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaen-5-ol has a molecular weight of 596.82 g/mol, XLogP of 8.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2R)-2-[1-(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethylideneamino]cyclohexyl]iminomethyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaen-5-ol is sourced from PubChem (CID 136799540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).