[5-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone

C48H59ClF3NO6 — CID 3251778

IUPAC[5-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)=C3)C2CCC2(C)C1CCC2(O)CN(CC(O)CO)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C48H59ClF3NO6/c1-42-10-7-32(55)22-45(42)13-14-47(35(23-45)41(57)38-6-5-37(59-38)34-18-31(48(50,51)52)3-4-36(34)49)39(42)8-11-43(2)40(47)9-12-46(43,58)27-53(24-33(56)25-54)26-44-19-28-15-29(20-44)17-30(16-28)21-44/h3-6,13-14,18,23,28-30,32-33,39-40,54-56,58H,7-12,15-17,19-22,24-27H2,1-2H3
InChIKeyDIBXBJMVABKAPJ-UHFFFAOYSA-N
MW838.45 g/mol
LogP9.26
Rot. Bonds10

About [5-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone

[5-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone (PubChem CID 3251778) has the molecular formula C48H59ClF3NO6 and a molecular weight of 838.45 g/mol. Its IUPAC name is [5-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[5-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone
PubChem CID3251778
Molecular FormulaC48H59ClF3NO6
Molecular Weight838.45 g/mol
Exact Mass837.40
IUPAC Name[5-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)=C3)C2CCC2(C)C1CCC2(O)CN(CC(O)CO)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C48H59ClF3NO6/c1-42-10-7-32(55)22-45(42)13-14-47(35(23-45)41(57)38-6-5-37(59-38)34-18-31(48(50,51)52)3-4-36(34)49)39(42)8-11-43(2)40(47)9-12-46(43,58)27-53(24-33(56)25-54)26-44-19-28-15-29(20-44)17-30(16-28)21-44/h3-6,13-14,18,23,28-30,32-33,39-40,54-56,58H,7-12,15-17,19-22,24-27H2,1-2H3
InChIKeyDIBXBJMVABKAPJ-UHFFFAOYSA-N
XLogP9.26
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.45
LogP ≤ 59.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone with MolForge

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Related Compounds

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]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 3261753
(5-methyl-2-propan-2-ylcyclohexyl) 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]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate
CID 3265128
naphthalen-2-yl 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]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 3268594
[5-[2-Chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
CID 3269253
ethyl 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]-N-(naphthalen-1-ylmethyl)carbamate
CID 3284041
N-benzyl-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]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 3292965
[5-[2-Chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
CID 3303246
1-[[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]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 3315161
[5-[(4-Benzylpiperidin-1-yl)methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone
CID 3321927
[5-[2-Chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
CID 3322881
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]-N-(oxolan-2-ylmethyl)methanesulfonamide
CID 3334838
1-[[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]-1-(3-methoxypropyl)-3-(1-phenylethyl)urea
CID 3345391

Frequently Asked Questions

What is the IUPAC name of [5-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone?
The IUPAC name of [5-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone (CID 3251778) is [5-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone.
What is the SMILES notation for [5-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone?
The canonical SMILES for [5-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone is CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)=C3)C2CCC2(C)C1CCC2(O)CN(CC(O)CO)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [5-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone?
The InChIKey is DIBXBJMVABKAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H59ClF3NO6/c1-42-10-7-32(55)22-45(42)13-14-47(35(23-45)41(57)38-6-5-37(59-38)34-18-31(48(50,51)52)3-4-36(34)49)39(42)8-11-43(2)40(47)9-12-46(43,58)27-53(24-33(56)25-54)26-44-19-28-15-29(20-44)17-30(16-28)21-44/h3-6,13-14,18,23,28-30,32-33,39-40,54-56,58H,7-12,15-17,19-22,24-27H2,1-2H3.
What are the key properties of [5-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone?
[5-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone has a molecular weight of 838.45 g/mol, XLogP of 9.26, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone is sourced from PubChem (CID 3251778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).