1-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea

C50H51F3N2O5 — CID 3391613

IUPAC1-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
SMILESCC1=CCCC2(C)C(CCC2(O)CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)c2ccc(-c3ccccc3)cc2)CC(O)CC1
InChIInChI=1S/C50H51F3N2O5/c1-34-10-9-28-48(2)45(43-26-18-36(30-41(56)23-15-34)31-44(43)46(57)39-21-19-38(20-22-39)37-11-5-3-6-12-37)27-29-49(48,59)33-55(47(58)54-40-13-7-4-8-14-40)32-35-16-24-42(25-17-35)60-50(51,52)53/h3-8,10-14,16-22,24-26,31,41,45,56,59H,9,15,23,27-30,32-33H2,1-2H3,(H,54,58)
InChIKeyAPOUYSGXSJFDEI-UHFFFAOYSA-N
MW816.96 g/mol
LogP11.26
Rot. Bonds9

About 1-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea

1-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 3391613) has the molecular formula C50H51F3N2O5 and a molecular weight of 816.96 g/mol. Its IUPAC name is 1-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID3391613
Molecular FormulaC50H51F3N2O5
Molecular Weight816.96 g/mol
Exact Mass816.38
IUPAC Name1-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
SMILESCC1=CCCC2(C)C(CCC2(O)CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)c2ccc(-c3ccccc3)cc2)CC(O)CC1
InChIInChI=1S/C50H51F3N2O5/c1-34-10-9-28-48(2)45(43-26-18-36(30-41(56)23-15-34)31-44(43)46(57)39-21-19-38(20-22-39)37-11-5-3-6-12-37)27-29-49(48,59)33-55(47(58)54-40-13-7-4-8-14-40)32-35-16-24-42(25-17-35)60-50(51,52)53/h3-8,10-14,16-22,24-26,31,41,45,56,59H,9,15,23,27-30,32-33H2,1-2H3,(H,54,58)
InChIKeyAPOUYSGXSJFDEI-UHFFFAOYSA-N
XLogP11.26
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.96
LogP ≤ 511.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea with MolForge

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Related Compounds

(2R)-3-[[4-[[4-cyclohexyl-N-[[2-[2-(trifluoromethoxy)phenyl]phenyl]methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062558
1-[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methyl]-3-(4-methoxyphenyl)urea
CID 88994970
1-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methyl]-3-(4-methoxyphenyl)urea
CID 89036403
1-[(E)-3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]-3-(4-methoxyphenyl)urea
CID 89262115
1-[3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]-3-(4-methoxyphenyl)urea
CID 173491669
1-[[17-(Cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 3260743
1-[[17-(Cyclohexanecarbonyl)-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 3301184
1-[[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]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 3345509
1-[[5,13-Dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 3363293
1-(1-Adamantylmethyl)-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-(4-methoxyphenyl)urea
CID 3366426
1-Benzyl-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-phenylurea
CID 3403294
1-(1-Adamantylmethyl)-1-[[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]-3-phenylurea
CID 3409959

Frequently Asked Questions

What is the IUPAC name of 1-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 1-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea (CID 3391613) is 1-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea is CC1=CCCC2(C)C(CCC2(O)CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)c2ccc(-c3ccccc3)cc2)CC(O)CC1.
What is the InChIKey of 1-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is APOUYSGXSJFDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H51F3N2O5/c1-34-10-9-28-48(2)45(43-26-18-36(30-41(56)23-15-34)31-44(43)46(57)39-21-19-38(20-22-39)37-11-5-3-6-12-37)27-29-49(48,59)33-55(47(58)54-40-13-7-4-8-14-40)32-35-16-24-42(25-17-35)60-50(51,52)53/h3-8,10-14,16-22,24-26,31,41,45,56,59H,9,15,23,27-30,32-33H2,1-2H3,(H,54,58).
What are the key properties of 1-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
1-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 816.96 g/mol, XLogP of 11.26, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 3391613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).