[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate

C48H60F3NO6 — CID 6728388

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccc(cc2C(=O)c2ccccc2)C[C@@H](O)CC1
InChIInChI=1S/C48H60F3NO6/c1-31(2)39-21-14-33(4)26-43(39)57-45(55)52(29-34-15-19-38(20-16-34)58-48(49,50)51)30-47(56)25-23-42-40-22-17-35(28-41(40)44(54)36-11-7-6-8-12-36)27-37(53)18-13-32(3)10-9-24-46(42,47)5/h6-8,10-12,15-17,19-20,22,28,31,33,37,39,42-43,53,56H,9,13-14,18,21,23-27,29-30H2,1-5H3/t33-,37-,39+,42-,43-,46-,47+/m0/s1
InChIKeyDLLMKFNXLKTHEZ-BKDIHHSESA-N
MW804.00 g/mol
LogP10.95
Rot. Bonds9

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 6728388) has the molecular formula C48H60F3NO6 and a molecular weight of 804.00 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
PubChem CID6728388
Molecular FormulaC48H60F3NO6
Molecular Weight804.00 g/mol
Exact Mass803.44
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccc(cc2C(=O)c2ccccc2)C[C@@H](O)CC1
InChIInChI=1S/C48H60F3NO6/c1-31(2)39-21-14-33(4)26-43(39)57-45(55)52(29-34-15-19-38(20-16-34)58-48(49,50)51)30-47(56)25-23-42-40-22-17-35(28-41(40)44(54)36-11-7-6-8-12-36)27-37(53)18-13-32(3)10-9-24-46(42,47)5/h6-8,10-12,15-17,19-20,22,28,31,33,37,39,42-43,53,56H,9,13-14,18,21,23-27,29-30H2,1-5H3/t33-,37-,39+,42-,43-,46-,47+/m0/s1
InChIKeyDLLMKFNXLKTHEZ-BKDIHHSESA-N
XLogP10.95
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.00
LogP ≤ 510.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate with MolForge

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Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-(2-thiophen-2-ylethyl)carbamate
CID 5072943
(5-methyl-2-propan-2-ylcyclohexyl) N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 4151576
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-benzyl-N-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]carbamate
CID 6728092
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate
CID 6728696
(5-methyl-2-propan-2-ylcyclohexyl) N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]carbamate
CID 4691778
naphthalen-2-yl N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 4095737
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)carbamate
CID 6728550
1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 5095411
ethyl N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-benzylcarbamate
CID 3273584
(5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate
CID 3702228
N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide
CID 3645706
ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 5221131

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate (CID 6728388) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccc(cc2C(=O)c2ccccc2)C[C@@H](O)CC1.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate?
The InChIKey is DLLMKFNXLKTHEZ-BKDIHHSESA-N. The full InChI is InChI=1S/C48H60F3NO6/c1-31(2)39-21-14-33(4)26-43(39)57-45(55)52(29-34-15-19-38(20-16-34)58-48(49,50)51)30-47(56)25-23-42-40-22-17-35(28-41(40)44(54)36-11-7-6-8-12-36)27-37(53)18-13-32(3)10-9-24-46(42,47)5/h6-8,10-12,15-17,19-20,22,28,31,33,37,39,42-43,53,56H,9,13-14,18,21,23-27,29-30H2,1-5H3/t33-,37-,39+,42-,43-,46-,47+/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 804.00 g/mol, XLogP of 10.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 6728388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).