1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-propylurea

C39H46F2N2O4 — CID 4055844

IUPAC1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-propylurea
SMILESCCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccc(F)c(F)c3)CC(O)CCC5(C)C4CCC21C)C(=O)Nc1ccccc1
InChIInChI=1S/C39H46F2N2O4/c1-4-20-43(34(46)42-26-8-6-5-7-9-26)24-38(47)17-14-32-36(38,3)16-13-31-35(2)15-12-27(44)22-37(35)18-19-39(31,32)28(23-37)33(45)25-10-11-29(40)30(41)21-25/h5-11,18-19,21,23,27,31-32,44,47H,4,12-17,20,22,24H2,1-3H3,(H,42,46)
InChIKeyLOSIHXZZWZEVRM-UHFFFAOYSA-N
MW644.80 g/mol
LogP7.68
Rot. Bonds7

About 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-propylurea

1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-propylurea (PubChem CID 4055844) has the molecular formula C39H46F2N2O4 and a molecular weight of 644.80 g/mol. Its IUPAC name is 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-propylurea.

Molecular Properties

Compound Name1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-propylurea
PubChem CID4055844
Molecular FormulaC39H46F2N2O4
Molecular Weight644.80 g/mol
Exact Mass644.34
IUPAC Name1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-propylurea
SMILESCCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccc(F)c(F)c3)CC(O)CCC5(C)C4CCC21C)C(=O)Nc1ccccc1
InChIInChI=1S/C39H46F2N2O4/c1-4-20-43(34(46)42-26-8-6-5-7-9-26)24-38(47)17-14-32-36(38,3)16-13-31-35(2)15-12-27(44)22-37(35)18-19-39(31,32)28(23-37)33(45)25-10-11-29(40)30(41)21-25/h5-11,18-19,21,23,27,31-32,44,47H,4,12-17,20,22,24H2,1-3H3,(H,42,46)
InChIKeyLOSIHXZZWZEVRM-UHFFFAOYSA-N
XLogP7.68
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.80
LogP ≤ 57.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-propylurea with MolForge

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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
(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
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-(4-piperidin-1-ylphenyl)urea
CID 88849706

Frequently Asked Questions

What is the IUPAC name of 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-propylurea?
The IUPAC name of 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-propylurea (CID 4055844) is 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-propylurea.
What is the SMILES notation for 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-propylurea?
The canonical SMILES for 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-propylurea is CCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccc(F)c(F)c3)CC(O)CCC5(C)C4CCC21C)C(=O)Nc1ccccc1.
What is the InChIKey of 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-propylurea?
The InChIKey is LOSIHXZZWZEVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46F2N2O4/c1-4-20-43(34(46)42-26-8-6-5-7-9-26)24-38(47)17-14-32-36(38,3)16-13-31-35(2)15-12-27(44)22-37(35)18-19-39(31,32)28(23-37)33(45)25-10-11-29(40)30(41)21-25/h5-11,18-19,21,23,27,31-32,44,47H,4,12-17,20,22,24H2,1-3H3,(H,42,46).
What are the key properties of 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-propylurea?
1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-propylurea has a molecular weight of 644.80 g/mol, XLogP of 7.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-propylurea is sourced from PubChem (CID 4055844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).