1-[[(1R,2S,5S,6S,9R,10R,15R)-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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-(4-methoxyphenyl)urea

C52H60ClF3N2O6 — CID 6726169

IUPAC1-[[(1R,2S,5S,6S,9R,10R,15R)-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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N(C[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)C[C@]2(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4ccc(-c7cc(C(F)(F)F)ccc7Cl)o4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]32C)cc1
InChIInChI=1S/C52H60ClF3N2O6/c1-46(2)31-7-6-30(37(46)25-31)28-58(45(61)57-33-9-11-35(63-5)12-10-33)29-50(62)21-18-43-48(50,4)20-17-42-47(3)19-16-34(59)26-49(47)22-23-51(42,43)38(27-49)44(60)41-15-14-40(64-41)36-24-32(52(54,55)56)8-13-39(36)53/h8-15,22-24,27,30-31,34,37,42-43,59,62H,6-7,16-21,25-26,28-29H2,1-5H3,(H,57,61)/t30-,31-,34?,37-,42+,43+,47+,48-,49-,50+,51+/m0/s1
InChIKeyXHLJKGHPPOJNLU-SCGPNMSZSA-N
MW901.51 g/mol
LogP12.01
Rot. Bonds9

About 1-[[(1R,2S,5S,6S,9R,10R,15R)-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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-(4-methoxyphenyl)urea

1-[[(1R,2S,5S,6S,9R,10R,15R)-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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-(4-methoxyphenyl)urea (PubChem CID 6726169) has the molecular formula C52H60ClF3N2O6 and a molecular weight of 901.51 g/mol. Its IUPAC name is 1-[[(1R,2S,5S,6S,9R,10R,15R)-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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[[(1R,2S,5S,6S,9R,10R,15R)-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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-(4-methoxyphenyl)urea
PubChem CID6726169
Molecular FormulaC52H60ClF3N2O6
Molecular Weight901.51 g/mol
Exact Mass900.41
IUPAC Name1-[[(1R,2S,5S,6S,9R,10R,15R)-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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N(C[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)C[C@]2(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4ccc(-c7cc(C(F)(F)F)ccc7Cl)o4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]32C)cc1
InChIInChI=1S/C52H60ClF3N2O6/c1-46(2)31-7-6-30(37(46)25-31)28-58(45(61)57-33-9-11-35(63-5)12-10-33)29-50(62)21-18-43-48(50,4)20-17-42-47(3)19-16-34(59)26-49(47)22-23-51(42,43)38(27-49)44(60)41-15-14-40(64-41)36-24-32(52(54,55)56)8-13-39(36)53/h8-15,22-24,27,30-31,34,37,42-43,59,62H,6-7,16-21,25-26,28-29H2,1-5H3,(H,57,61)/t30-,31-,34?,37-,42+,43+,47+,48-,49-,50+,51+/m0/s1
InChIKeyXHLJKGHPPOJNLU-SCGPNMSZSA-N
XLogP12.01
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.51
LogP ≤ 512.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[(1R,2S,5S,6S,9R,10R,15R)-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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-(4-methoxyphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S,5S,6S,9R,10R,15R)-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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[[(1R,2S,5S,6S,9R,10R,15R)-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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-(4-methoxyphenyl)urea (CID 6726169) is 1-[[(1R,2S,5S,6S,9R,10R,15R)-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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[[(1R,2S,5S,6S,9R,10R,15R)-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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[[(1R,2S,5S,6S,9R,10R,15R)-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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)N(C[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)C[C@]2(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4ccc(-c7cc(C(F)(F)F)ccc7Cl)o4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]32C)cc1.
What is the InChIKey of 1-[[(1R,2S,5S,6S,9R,10R,15R)-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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-(4-methoxyphenyl)urea?
The InChIKey is XHLJKGHPPOJNLU-SCGPNMSZSA-N. The full InChI is InChI=1S/C52H60ClF3N2O6/c1-46(2)31-7-6-30(37(46)25-31)28-58(45(61)57-33-9-11-35(63-5)12-10-33)29-50(62)21-18-43-48(50,4)20-17-42-47(3)19-16-34(59)26-49(47)22-23-51(42,43)38(27-49)44(60)41-15-14-40(64-41)36-24-32(52(54,55)56)8-13-39(36)53/h8-15,22-24,27,30-31,34,37,42-43,59,62H,6-7,16-21,25-26,28-29H2,1-5H3,(H,57,61)/t30-,31-,34?,37-,42+,43+,47+,48-,49-,50+,51+/m0/s1.
What are the key properties of 1-[[(1R,2S,5S,6S,9R,10R,15R)-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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-(4-methoxyphenyl)urea?
1-[[(1R,2S,5S,6S,9R,10R,15R)-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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-(4-methoxyphenyl)urea has a molecular weight of 901.51 g/mol, XLogP of 12.01, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2S,5S,6S,9R,10R,15R)-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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 6726169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).