1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea

C48H57F3N2O4 — CID 3347635

IUPAC1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4cccc(C(F)(F)F)c4)=C3)C2CCC2(C)C1CCC2(O)CN(CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccccc1
InChIInChI=1S/C48H57F3N2O4/c1-42-14-11-36(54)26-45(42)17-18-47(37(27-45)40(55)33-7-6-8-34(22-33)48(49,50)51)38(42)12-15-43(2)39(47)13-16-46(43,57)29-53(41(56)52-35-9-4-3-5-10-35)28-44-23-30-19-31(24-44)21-32(20-30)25-44/h3-10,17-18,22,27,30-32,36,38-39,54,57H,11-16,19-21,23-26,28-29H2,1-2H3,(H,52,56)
InChIKeyARMROFBROCDGCU-UHFFFAOYSA-N
MW782.99 g/mol
LogP10.23
Rot. Bonds7

About 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea

1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea (PubChem CID 3347635) has the molecular formula C48H57F3N2O4 and a molecular weight of 782.99 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea
PubChem CID3347635
Molecular FormulaC48H57F3N2O4
Molecular Weight782.99 g/mol
Exact Mass782.43
IUPAC Name1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4cccc(C(F)(F)F)c4)=C3)C2CCC2(C)C1CCC2(O)CN(CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccccc1
InChIInChI=1S/C48H57F3N2O4/c1-42-14-11-36(54)26-45(42)17-18-47(37(27-45)40(55)33-7-6-8-34(22-33)48(49,50)51)38(42)12-15-43(2)39(47)13-16-46(43,57)29-53(41(56)52-35-9-4-3-5-10-35)28-44-23-30-19-31(24-44)21-32(20-30)25-44/h3-10,17-18,22,27,30-32,36,38-39,54,57H,11-16,19-21,23-26,28-29H2,1-2H3,(H,52,56)
InChIKeyARMROFBROCDGCU-UHFFFAOYSA-N
XLogP10.23
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.99
LogP ≤ 510.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[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]prop-2-ynyl]-3-phenylurea
CID 50898758
1-(4-fluorophenyl)-3-[3-[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]prop-2-ynyl]urea
CID 50898759
N-(4-acetamidophenyl)-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]benzamide
CID 53346238
(1R,3aS,5aR,5bR,9S,11aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
CID 57949921
1-[3-[4-[(8S,11R,13S,14S,17S)-17-ethyl-1,2,6,7,12-pentafluoro-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-phenylurea
CID 70495702
(5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
CID 71058042
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-ynyl]-3-phenylurea
CID 88708945
1-(4-fluorophenyl)-3-[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-ynyl]urea
CID 88709169
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-ynyl]-3-(4-methylphenyl)urea
CID 88709176
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-ynyl]-3-(4-piperidin-1-ylphenyl)urea
CID 88709268
1-(4-tert-butylphenyl)-3-[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-ynyl]urea
CID 88709653
1-[3-[4-[(8S,11R,13S,14S,17S)-17-ethyl-1,2,6,7,12-pentafluoro-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-(4-fluorophenyl)urea
CID 88710034

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea?
The IUPAC name of 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea (CID 3347635) is 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea.
What is the SMILES notation for 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea?
The canonical SMILES for 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea is CC12CCC(O)CC13C=CC1(C(C(=O)c4cccc(C(F)(F)F)c4)=C3)C2CCC2(C)C1CCC2(O)CN(CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccccc1.
What is the InChIKey of 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea?
The InChIKey is ARMROFBROCDGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57F3N2O4/c1-42-14-11-36(54)26-45(42)17-18-47(37(27-45)40(55)33-7-6-8-34(22-33)48(49,50)51)38(42)12-15-43(2)39(47)13-16-46(43,57)29-53(41(56)52-35-9-4-3-5-10-35)28-44-23-30-19-31(24-44)21-32(20-30)25-44/h3-10,17-18,22,27,30-32,36,38-39,54,57H,11-16,19-21,23-26,28-29H2,1-2H3,(H,52,56).
What are the key properties of 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea?
1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea has a molecular weight of 782.99 g/mol, XLogP of 10.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea is sourced from PubChem (CID 3347635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).