[(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] N,N-diphenylcarbamate

C33H43NO3 — CID 101114149

IUPAC[(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] N,N-diphenylcarbamate
SMILESCC1(C)C[C@H](OC(=O)N(c2ccccc2)c2ccccc2)C[C@@]2(C)[C@H]1CC[C@H]1C[C@H]3C[C@]12CC[C@]3(C)O
InChIInChI=1S/C33H43NO3/c1-30(2)21-27(37-29(35)34(25-11-7-5-8-12-25)26-13-9-6-10-14-26)22-31(3)28(30)16-15-23-19-24-20-33(23,31)18-17-32(24,4)36/h5-14,23-24,27-28,36H,15-22H2,1-4H3/t23-,24-,27-,28-,31-,32-,33+/m0/s1
InChIKeyFEHHEMCZXBSNRE-MOPWXPEFSA-N
MW501.71 g/mol
LogP8.12
Rot. Bonds3

About [(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] N,N-diphenylcarbamate

[(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] N,N-diphenylcarbamate (PubChem CID 101114149) has the molecular formula C33H43NO3 and a molecular weight of 501.71 g/mol. Its IUPAC name is [(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] N,N-diphenylcarbamate.

Molecular Properties

Compound Name[(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] N,N-diphenylcarbamate
PubChem CID101114149
Molecular FormulaC33H43NO3
Molecular Weight501.71 g/mol
Exact Mass501.32
IUPAC Name[(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] N,N-diphenylcarbamate
SMILESCC1(C)C[C@H](OC(=O)N(c2ccccc2)c2ccccc2)C[C@@]2(C)[C@H]1CC[C@H]1C[C@H]3C[C@]12CC[C@]3(C)O
InChIInChI=1S/C33H43NO3/c1-30(2)21-27(37-29(35)34(25-11-7-5-8-12-25)26-13-9-6-10-14-26)22-31(3)28(30)16-15-23-19-24-20-33(23,31)18-17-32(24,4)36/h5-14,23-24,27-28,36H,15-22H2,1-4H3/t23-,24-,27-,28-,31-,32-,33+/m0/s1
InChIKeyFEHHEMCZXBSNRE-MOPWXPEFSA-N
XLogP8.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.71
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] N,N-diphenylcarbamate with MolForge

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Related Compounds

[(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-methylpropanoate
CID 101114146
(1R,2S,6S,10S,12R,13S)-6-(hydroxymethyl)-2,6,13-trimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-13-ol
CID 90662481
[5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]methyl acetate
CID 14843889
methyl 2-[[(1S,2S,5R,6R,7R,10S,13R)-5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]amino]acetate;hydrochloride
CID 10388065
1-methyl-3-(2-methyl-2-bicyclo[2.2.1]heptanyl)-1-phenylurea
CID 13474871
(1S,2S,6R,7R,12R,13R)-13-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-5-one
CID 10882274
1,3,3-trimethyl-N,N-diphenyl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 5130823
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
(4-hydroxycyclohexyl) N-methyl-N-phenylcarbamate
CID 174772133
[(2R,4aS,4bS,8aS,10aS)-3,4a,4b,8,8-pentamethyl-2,3,4,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate
CID 134577052
(4-hydroxy-3,3,5-trimethylcyclohexyl) benzoate
CID 70364620
tert-butyl N-(1-adamantyl)-N-phenylcarbamate
CID 135063861

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] N,N-diphenylcarbamate?
The IUPAC name of [(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] N,N-diphenylcarbamate (CID 101114149) is [(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] N,N-diphenylcarbamate.
What is the SMILES notation for [(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] N,N-diphenylcarbamate?
The canonical SMILES for [(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] N,N-diphenylcarbamate is CC1(C)C[C@H](OC(=O)N(c2ccccc2)c2ccccc2)C[C@@]2(C)[C@H]1CC[C@H]1C[C@H]3C[C@]12CC[C@]3(C)O.
What is the InChIKey of [(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] N,N-diphenylcarbamate?
The InChIKey is FEHHEMCZXBSNRE-MOPWXPEFSA-N. The full InChI is InChI=1S/C33H43NO3/c1-30(2)21-27(37-29(35)34(25-11-7-5-8-12-25)26-13-9-6-10-14-26)22-31(3)28(30)16-15-23-19-24-20-33(23,31)18-17-32(24,4)36/h5-14,23-24,27-28,36H,15-22H2,1-4H3/t23-,24-,27-,28-,31-,32-,33+/m0/s1.
What are the key properties of [(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] N,N-diphenylcarbamate?
[(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] N,N-diphenylcarbamate has a molecular weight of 501.71 g/mol, XLogP of 8.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] N,N-diphenylcarbamate is sourced from PubChem (CID 101114149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).