1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)-1-(3-methoxypropyl)urea

C42H52ClFN2O6 — CID 6667560

IUPAC1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)-1-(3-methoxypropyl)urea
SMILESCOCCCN(C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)Cc3c(F)cccc3Cl)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C)C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C42H52ClFN2O6/c1-38-16-13-28(47)24-40(38)19-20-42(31(25-40)34(48)23-30-32(43)7-5-8-33(30)44)35(38)14-17-39(2)36(42)15-18-41(39,50)26-46(21-6-22-51-3)37(49)45-27-9-11-29(52-4)12-10-27/h5,7-12,19-20,25,28,35-36,47,50H,6,13-18,21-24,26H2,1-4H3,(H,45,49)/t28?,35-,36-,38-,39+,40+,41-,42-/m1/s1
InChIKeyXPCFACYSRSCYRJ-ZTEQEFKISA-N
MW735.34 g/mol
LogP7.76
Rot. Bonds11

About 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)-1-(3-methoxypropyl)urea

1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)-1-(3-methoxypropyl)urea (PubChem CID 6667560) has the molecular formula C42H52ClFN2O6 and a molecular weight of 735.34 g/mol. Its IUPAC name is 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)-1-(3-methoxypropyl)urea.

Molecular Properties

Compound Name1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)-1-(3-methoxypropyl)urea
PubChem CID6667560
Molecular FormulaC42H52ClFN2O6
Molecular Weight735.34 g/mol
Exact Mass734.35
IUPAC Name1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)-1-(3-methoxypropyl)urea
SMILESCOCCCN(C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)Cc3c(F)cccc3Cl)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C)C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C42H52ClFN2O6/c1-38-16-13-28(47)24-40(38)19-20-42(31(25-40)34(48)23-30-32(43)7-5-8-33(30)44)35(38)14-17-39(2)36(42)15-18-41(39,50)26-46(21-6-22-51-3)37(49)45-27-9-11-29(52-4)12-10-27/h5,7-12,19-20,25,28,35-36,47,50H,6,13-18,21-24,26H2,1-4H3,(H,45,49)/t28?,35-,36-,38-,39+,40+,41-,42-/m1/s1
InChIKeyXPCFACYSRSCYRJ-ZTEQEFKISA-N
XLogP7.76
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.34
LogP ≤ 57.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)-1-(3-methoxypropyl)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-[2-(2-chloro-6-fluorophenyl)acetyl]-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)-1-(3-methoxypropyl)urea?
The IUPAC name of 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)-1-(3-methoxypropyl)urea (CID 6667560) is 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)-1-(3-methoxypropyl)urea.
What is the SMILES notation for 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)-1-(3-methoxypropyl)urea?
The canonical SMILES for 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)-1-(3-methoxypropyl)urea is COCCCN(C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)Cc3c(F)cccc3Cl)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C)C(=O)Nc1ccc(OC)cc1.
What is the InChIKey of 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)-1-(3-methoxypropyl)urea?
The InChIKey is XPCFACYSRSCYRJ-ZTEQEFKISA-N. The full InChI is InChI=1S/C42H52ClFN2O6/c1-38-16-13-28(47)24-40(38)19-20-42(31(25-40)34(48)23-30-32(43)7-5-8-33(30)44)35(38)14-17-39(2)36(42)15-18-41(39,50)26-46(21-6-22-51-3)37(49)45-27-9-11-29(52-4)12-10-27/h5,7-12,19-20,25,28,35-36,47,50H,6,13-18,21-24,26H2,1-4H3,(H,45,49)/t28?,35-,36-,38-,39+,40+,41-,42-/m1/s1.
What are the key properties of 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)-1-(3-methoxypropyl)urea?
1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)-1-(3-methoxypropyl)urea has a molecular weight of 735.34 g/mol, XLogP of 7.76, 11 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-[2-(2-chloro-6-fluorophenyl)acetyl]-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)-1-(3-methoxypropyl)urea is sourced from PubChem (CID 6667560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).