N-(1-adamantylmethyl)-N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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]methanesulfonamide

About N-(1-adamantylmethyl)-N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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]methanesulfonamide

N-(1-adamantylmethyl)-N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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]methanesulfonamide (PubChem CID 4988512) has the molecular formula C46H55ClF3NO6S and a molecular weight of 842.46 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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]methanesulfonamide.

Molecular Properties

Compound Name	N-(1-adamantylmethyl)-N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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]methanesulfonamide
PubChem CID	4988512
Molecular Formula	C46H55ClF3NO6S
Molecular Weight	842.46 g/mol
Exact Mass	841.34
IUPAC Name	N-(1-adamantylmethyl)-N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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]methanesulfonamide
SMILES	CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)=C3)C2CCC2(C)C1CCC2(O)CN(CC12CC3CC(CC(C3)C1)C2)S(C)(=O)=O
InChI	InChI=1S/C46H55ClF3NO6S/c1-40-11-8-31(52)23-43(40)14-15-45(33(24-43)39(53)36-7-6-35(57-36)32-19-30(46(48,49)50)4-5-34(32)47)37(40)9-12-41(2)38(45)10-13-44(41,54)26-51(58(3,55)56)25-42-20-27-16-28(21-42)18-29(17-27)22-42/h4-7,14-15,19,24,27-29,31,37-38,52,54H,8-13,16-18,20-23,25-26H2,1-3H3
InChIKey	WRDNIBDQNRCOJO-UHFFFAOYSA-N
XLogP	9.87
TPSA	108.05 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	58
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.46
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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]methanesulfonamide?

The IUPAC name of N-(1-adamantylmethyl)-N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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]methanesulfonamide (CID 4988512) is N-(1-adamantylmethyl)-N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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]methanesulfonamide.

What is the SMILES notation for N-(1-adamantylmethyl)-N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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]methanesulfonamide?

The canonical SMILES for N-(1-adamantylmethyl)-N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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]methanesulfonamide is CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)=C3)C2CCC2(C)C1CCC2(O)CN(CC12CC3CC(CC(C3)C1)C2)S(C)(=O)=O.

What is the InChIKey of N-(1-adamantylmethyl)-N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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]methanesulfonamide?

The InChIKey is WRDNIBDQNRCOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55ClF3NO6S/c1-40-11-8-31(52)23-43(40)14-15-45(33(24-43)39(53)36-7-6-35(57-36)32-19-30(46(48,49)50)4-5-34(32)47)37(40)9-12-41(2)38(45)10-13-44(41,54)26-51(58(3,55)56)25-42-20-27-16-28(21-42)18-29(17-27)22-42/h4-7,14-15,19,24,27-29,31,37-38,52,54H,8-13,16-18,20-23,25-26H2,1-3H3.

What are the key properties of N-(1-adamantylmethyl)-N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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]methanesulfonamide?

N-(1-adamantylmethyl)-N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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]methanesulfonamide has a molecular weight of 842.46 g/mol, XLogP of 9.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantylmethyl)-N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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]methanesulfonamide is sourced from PubChem (CID 4988512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).