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

C46H57F3N2O5 — CID 3301184

IUPAC1-[[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
SMILESCC(NC(=O)N(Cc1ccc(OC(F)(F)F)cc1)CC1(O)CCC2C34C=CC5(C=C3C(=O)C3CCCCC3)CC(O)CCC5(C)C4CCC21C)c1ccccc1
InChIInChI=1S/C46H57F3N2O5/c1-30(32-10-6-4-7-11-32)50-40(54)51(28-31-14-16-35(17-15-31)56-46(47,48)49)29-44(55)23-20-38-42(44,3)22-19-37-41(2)21-18-34(52)26-43(41)24-25-45(37,38)36(27-43)39(53)33-12-8-5-9-13-33/h4,6-7,10-11,14-17,24-25,27,30,33-34,37-38,52,55H,5,8-9,12-13,18-23,26,28-29H2,1-3H3,(H,50,54)
InChIKeyYCOUYWWEIVXOTR-UHFFFAOYSA-N
MW774.97 g/mol
LogP9.60
Rot. Bonds9

About 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

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 (PubChem CID 3301184) has the molecular formula C46H57F3N2O5 and a molecular weight of 774.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID3301184
Molecular FormulaC46H57F3N2O5
Molecular Weight774.97 g/mol
Exact Mass774.42
IUPAC Name1-[[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
SMILESCC(NC(=O)N(Cc1ccc(OC(F)(F)F)cc1)CC1(O)CCC2C34C=CC5(C=C3C(=O)C3CCCCC3)CC(O)CCC5(C)C4CCC21C)c1ccccc1
InChIInChI=1S/C46H57F3N2O5/c1-30(32-10-6-4-7-11-32)50-40(54)51(28-31-14-16-35(17-15-31)56-46(47,48)49)29-44(55)23-20-38-42(44,3)22-19-37-41(2)21-18-34(52)26-43(41)24-25-45(37,38)36(27-43)39(53)33-12-8-5-9-13-33/h4,6-7,10-11,14-17,24-25,27,30,33-34,37-38,52,55H,5,8-9,12-13,18-23,26,28-29H2,1-3H3,(H,50,54)
InChIKeyYCOUYWWEIVXOTR-UHFFFAOYSA-N
XLogP9.60
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.97
LogP ≤ 59.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

US20230322846, Example 112
CID 167349834
US20230322846, Example 111
CID 167349876
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]-N-[(4-methoxyphenyl)methyl]benzamide
CID 53345703
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
CID 59783401
4-[(11R,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]-N-[(4-methoxyphenyl)methyl]benzamide
CID 88918149
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,11a-trimethyl-8-methylidene-1-prop-1-en-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
CID 89252422
4-[(11R,13S,17R)-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]-N-[(4-methoxyphenyl)methyl]benzamide
CID 89438168
N-[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethoxy)benzamide
CID 169643295
N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethoxy)benzamide
CID 169643491
(9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-5-(1-hydroxyethyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5a,6,8,9,9b,10,11-dodecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide
CID 176941638
(9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide
CID 176941642
(10S,13S)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 176941662

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(NC(=O)N(Cc1ccc(OC(F)(F)F)cc1)CC1(O)CCC2C34C=CC5(C=C3C(=O)C3CCCCC3)CC(O)CCC5(C)C4CCC21C)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is YCOUYWWEIVXOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57F3N2O5/c1-30(32-10-6-4-7-11-32)50-40(54)51(28-31-14-16-35(17-15-31)56-46(47,48)49)29-44(55)23-20-38-42(44,3)22-19-37-41(2)21-18-34(52)26-43(41)24-25-45(37,38)36(27-43)39(53)33-12-8-5-9-13-33/h4,6-7,10-11,14-17,24-25,27,30,33-34,37-38,52,55H,5,8-9,12-13,18-23,26,28-29H2,1-3H3,(H,50,54).
What are the key properties of 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?
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 has a molecular weight of 774.97 g/mol, XLogP of 9.60, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3301184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).