(5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate

C46H58F3NO7 — CID 3454155

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCC1CCC(C(C)C)C(OC(=O)N(Cc2ccc(OC(F)(F)F)cc2)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccco4)CC(O)CCC6(C)C5CCC32C)C1
InChIInChI=1S/C46H58F3NO7/c1-28(2)33-13-8-29(3)23-36(33)56-40(53)50(26-30-9-11-32(12-10-30)57-46(47,48)49)27-44(54)19-16-38-42(44,5)18-15-37-41(4)17-14-31(51)24-43(41)20-21-45(37,38)34(25-43)39(52)35-7-6-22-55-35/h6-7,9-12,20-22,25,28-29,31,33,36-38,51,54H,8,13-19,23-24,26-27H2,1-5H3
InChIKeyLKLGRHLESGCGSP-UHFFFAOYSA-N
MW793.96 g/mol
LogP10.05
Rot. Bonds9

About (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate

(5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 3454155) has the molecular formula C46H58F3NO7 and a molecular weight of 793.96 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
PubChem CID3454155
Molecular FormulaC46H58F3NO7
Molecular Weight793.96 g/mol
Exact Mass793.42
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCC1CCC(C(C)C)C(OC(=O)N(Cc2ccc(OC(F)(F)F)cc2)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccco4)CC(O)CCC6(C)C5CCC32C)C1
InChIInChI=1S/C46H58F3NO7/c1-28(2)33-13-8-29(3)23-36(33)56-40(53)50(26-30-9-11-32(12-10-30)57-46(47,48)49)27-44(54)19-16-38-42(44,5)18-15-37-41(4)17-14-31(51)24-43(41)20-21-45(37,38)34(25-43)39(52)35-7-6-22-55-35/h6-7,9-12,20-22,25,28-29,31,33,36-38,51,54H,8,13-19,23-24,26-27H2,1-5H3
InChIKeyLKLGRHLESGCGSP-UHFFFAOYSA-N
XLogP10.05
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.96
LogP ≤ 510.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate with MolForge

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Related Compounds

4-ethoxy-N-[4-[(7R,8S,9S,11S,13S,14S,17S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butyl]-N-(2-methoxyethyl)benzamide
CID 69916487
4-ethoxy-N-[4-[(7R,11S,13S,17S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butyl]-N-(2-methoxyethyl)benzamide
CID 69916488
4-ethoxy-N-[5-[(7R,8S,9S,11S,13S,14S,17S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-(2-methoxyethyl)benzamide
CID 69917814
4-ethoxy-N-[5-[(7R,11S,13S,17S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-(2-methoxyethyl)benzamide
CID 69917817
4-ethoxy-N-[6-[(7R,8S,9S,11S,13S,14S,17S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-(2-methoxyethyl)benzamide
CID 69918097
4-ethoxy-N-[6-[(7R,11S,13S,17S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-(2-methoxyethyl)benzamide
CID 69918100
4-ethoxy-N-[6-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-(2-methoxyethyl)benzamide
CID 90922779
4-ethoxy-N-[4-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butyl]-N-(2-methoxyethyl)benzamide
CID 90968937
4-ethoxy-N-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-(2-methoxyethyl)benzamide
CID 91380203
N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide
CID 130304012
N-(2,2-difluoroethyl)-N-[1-[(2S,3R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide
CID 130306020
N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide
CID 130306021

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate (CID 3454155) is (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate is CC1CCC(C(C)C)C(OC(=O)N(Cc2ccc(OC(F)(F)F)cc2)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccco4)CC(O)CCC6(C)C5CCC32C)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate?
The InChIKey is LKLGRHLESGCGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58F3NO7/c1-28(2)33-13-8-29(3)23-36(33)56-40(53)50(26-30-9-11-32(12-10-30)57-46(47,48)49)27-44(54)19-16-38-42(44,5)18-15-37-41(4)17-14-31(51)24-43(41)20-21-45(37,38)34(25-43)39(52)35-7-6-22-55-35/h6-7,9-12,20-22,25,28-29,31,33,36-38,51,54H,8,13-19,23-24,26-27H2,1-5H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate?
(5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 793.96 g/mol, XLogP of 10.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 3454155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).