[(1S,8R,9R,11S,12S,13R,14R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] N-cyclohexyloxycarbonylcarbamate

C29H43NO6 — CID 89359282

IUPAC[(1S,8R,9R,11S,12S,13R,14R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] N-cyclohexyloxycarbonylcarbamate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)NC(=O)OC2CCCCC2)[C@]2(C)C(C)CC34C[C@@](CCC3=O)([C@@H]42)[C@@H](C)[C@@H]1O
InChIInChI=1S/C29H43NO6/c1-6-26(4)15-21(36-25(34)30-24(33)35-19-10-8-7-9-11-19)27(5)17(2)14-29-16-28(23(27)29,13-12-20(29)31)18(3)22(26)32/h6,17-19,21-23,32H,1,7-16H2,2-5H3,(H,30,33,34)/t17?,18-,21+,22-,23-,26+,27-,28+,29?/m0/s1
InChIKeyJSQNGWBQFSYOOH-MAQWBYHTSA-N
MW501.66 g/mol
LogP5.55
Rot. Bonds3

About [(1S,8R,9R,11S,12S,13R,14R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] N-cyclohexyloxycarbonylcarbamate

[(1S,8R,9R,11S,12S,13R,14R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] N-cyclohexyloxycarbonylcarbamate (PubChem CID 89359282) has the molecular formula C29H43NO6 and a molecular weight of 501.66 g/mol. Its IUPAC name is [(1S,8R,9R,11S,12S,13R,14R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] N-cyclohexyloxycarbonylcarbamate.

Molecular Properties

Compound Name[(1S,8R,9R,11S,12S,13R,14R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] N-cyclohexyloxycarbonylcarbamate
PubChem CID89359282
Molecular FormulaC29H43NO6
Molecular Weight501.66 g/mol
Exact Mass501.31
IUPAC Name[(1S,8R,9R,11S,12S,13R,14R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] N-cyclohexyloxycarbonylcarbamate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)NC(=O)OC2CCCCC2)[C@]2(C)C(C)CC34C[C@@](CCC3=O)([C@@H]42)[C@@H](C)[C@@H]1O
InChIInChI=1S/C29H43NO6/c1-6-26(4)15-21(36-25(34)30-24(33)35-19-10-8-7-9-11-19)27(5)17(2)14-29-16-28(23(27)29,13-12-20(29)31)18(3)22(26)32/h6,17-19,21-23,32H,1,7-16H2,2-5H3,(H,30,33,34)/t17?,18-,21+,22-,23-,26+,27-,28+,29?/m0/s1
InChIKeyJSQNGWBQFSYOOH-MAQWBYHTSA-N
XLogP5.55
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.66
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,8R,9R,11S,12S,13R,14R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] N-cyclohexyloxycarbonylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,8R,9R,11S,12S,13R,14R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] N-cyclohexyloxycarbonylcarbamate?
The IUPAC name of [(1S,8R,9R,11S,12S,13R,14R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] N-cyclohexyloxycarbonylcarbamate (CID 89359282) is [(1S,8R,9R,11S,12S,13R,14R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] N-cyclohexyloxycarbonylcarbamate.
What is the SMILES notation for [(1S,8R,9R,11S,12S,13R,14R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] N-cyclohexyloxycarbonylcarbamate?
The canonical SMILES for [(1S,8R,9R,11S,12S,13R,14R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] N-cyclohexyloxycarbonylcarbamate is C=C[C@]1(C)C[C@@H](OC(=O)NC(=O)OC2CCCCC2)[C@]2(C)C(C)CC34C[C@@](CCC3=O)([C@@H]42)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(1S,8R,9R,11S,12S,13R,14R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] N-cyclohexyloxycarbonylcarbamate?
The InChIKey is JSQNGWBQFSYOOH-MAQWBYHTSA-N. The full InChI is InChI=1S/C29H43NO6/c1-6-26(4)15-21(36-25(34)30-24(33)35-19-10-8-7-9-11-19)27(5)17(2)14-29-16-28(23(27)29,13-12-20(29)31)18(3)22(26)32/h6,17-19,21-23,32H,1,7-16H2,2-5H3,(H,30,33,34)/t17?,18-,21+,22-,23-,26+,27-,28+,29?/m0/s1.
What are the key properties of [(1S,8R,9R,11S,12S,13R,14R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] N-cyclohexyloxycarbonylcarbamate?
[(1S,8R,9R,11S,12S,13R,14R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] N-cyclohexyloxycarbonylcarbamate has a molecular weight of 501.66 g/mol, XLogP of 5.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R,9R,11S,12S,13R,14R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] N-cyclohexyloxycarbonylcarbamate is sourced from PubChem (CID 89359282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).