1-benzyl-1-[[(1R,2S,5S,6S,9R,10R,15R)-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-(4-methoxyphenyl)urea

C44H48F2N2O5 — CID 6726456

IUPAC1-benzyl-1-[[(1R,2S,5S,6S,9R,10R,15R)-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-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N(Cc2ccccc2)C[C@]2(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4ccc(F)c(F)c4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]32C)cc1
InChIInChI=1S/C44H48F2N2O5/c1-40-18-15-31(49)24-42(40)21-22-44(33(25-42)38(50)29-9-14-34(45)35(46)23-29)36(40)16-19-41(2)37(44)17-20-43(41,52)27-48(26-28-7-5-4-6-8-28)39(51)47-30-10-12-32(53-3)13-11-30/h4-14,21-23,25,31,36-37,49,52H,15-20,24,26-27H2,1-3H3,(H,47,51)/t31?,36-,37-,40-,41+,42+,43-,44-/m1/s1
InChIKeyIRDYKFZTGDSMNY-MKMFFBCESA-N
MW722.87 g/mol
LogP8.48
Rot. Bonds8

About 1-benzyl-1-[[(1R,2S,5S,6S,9R,10R,15R)-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-(4-methoxyphenyl)urea

1-benzyl-1-[[(1R,2S,5S,6S,9R,10R,15R)-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-(4-methoxyphenyl)urea (PubChem CID 6726456) has the molecular formula C44H48F2N2O5 and a molecular weight of 722.87 g/mol. Its IUPAC name is 1-benzyl-1-[[(1R,2S,5S,6S,9R,10R,15R)-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-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-benzyl-1-[[(1R,2S,5S,6S,9R,10R,15R)-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-(4-methoxyphenyl)urea
PubChem CID6726456
Molecular FormulaC44H48F2N2O5
Molecular Weight722.87 g/mol
Exact Mass722.35
IUPAC Name1-benzyl-1-[[(1R,2S,5S,6S,9R,10R,15R)-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-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N(Cc2ccccc2)C[C@]2(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4ccc(F)c(F)c4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]32C)cc1
InChIInChI=1S/C44H48F2N2O5/c1-40-18-15-31(49)24-42(40)21-22-44(33(25-42)38(50)29-9-14-34(45)35(46)23-29)36(40)16-19-41(2)37(44)17-20-43(41,52)27-48(26-28-7-5-4-6-8-28)39(51)47-30-10-12-32(53-3)13-11-30/h4-14,21-23,25,31,36-37,49,52H,15-20,24,26-27H2,1-3H3,(H,47,51)/t31?,36-,37-,40-,41+,42+,43-,44-/m1/s1
InChIKeyIRDYKFZTGDSMNY-MKMFFBCESA-N
XLogP8.48
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.87
LogP ≤ 58.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-benzyl-1-[[(1R,2S,5S,6S,9R,10R,15R)-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-(4-methoxyphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[[(1R,2S,5S,6S,9R,10R,15R)-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-(4-methoxyphenyl)urea?
The IUPAC name of 1-benzyl-1-[[(1R,2S,5S,6S,9R,10R,15R)-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-(4-methoxyphenyl)urea (CID 6726456) is 1-benzyl-1-[[(1R,2S,5S,6S,9R,10R,15R)-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-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-benzyl-1-[[(1R,2S,5S,6S,9R,10R,15R)-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-(4-methoxyphenyl)urea?
The canonical SMILES for 1-benzyl-1-[[(1R,2S,5S,6S,9R,10R,15R)-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-(4-methoxyphenyl)urea is COc1ccc(NC(=O)N(Cc2ccccc2)C[C@]2(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4ccc(F)c(F)c4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]32C)cc1.
What is the InChIKey of 1-benzyl-1-[[(1R,2S,5S,6S,9R,10R,15R)-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-(4-methoxyphenyl)urea?
The InChIKey is IRDYKFZTGDSMNY-MKMFFBCESA-N. The full InChI is InChI=1S/C44H48F2N2O5/c1-40-18-15-31(49)24-42(40)21-22-44(33(25-42)38(50)29-9-14-34(45)35(46)23-29)36(40)16-19-41(2)37(44)17-20-43(41,52)27-48(26-28-7-5-4-6-8-28)39(51)47-30-10-12-32(53-3)13-11-30/h4-14,21-23,25,31,36-37,49,52H,15-20,24,26-27H2,1-3H3,(H,47,51)/t31?,36-,37-,40-,41+,42+,43-,44-/m1/s1.
What are the key properties of 1-benzyl-1-[[(1R,2S,5S,6S,9R,10R,15R)-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-(4-methoxyphenyl)urea?
1-benzyl-1-[[(1R,2S,5S,6S,9R,10R,15R)-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-(4-methoxyphenyl)urea has a molecular weight of 722.87 g/mol, XLogP of 8.48, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[[(1R,2S,5S,6S,9R,10R,15R)-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-(4-methoxyphenyl)urea is sourced from PubChem (CID 6726456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).