1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea

C47H54ClFN2O7 — CID 6728128

IUPAC1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N(Cc2ccc(OC)cc2OC)C[C@]2(O)CC[C@H]3c4ccc(cc4C(=O)Cc4c(F)cccc4Cl)C[C@@H](O)CCC(C)=CCC[C@@]32C)cc1
InChIInChI=1S/C47H54ClFN2O7/c1-30-8-7-22-46(2)40(37-20-12-31(24-34(52)16-11-30)25-38(37)43(53)27-39-41(48)9-6-10-42(39)49)21-23-47(46,55)29-51(28-32-13-17-36(57-4)26-44(32)58-5)45(54)50-33-14-18-35(56-3)19-15-33/h6,8-10,12-15,17-20,25-26,34,40,52,55H,7,11,16,21-24,27-29H2,1-5H3,(H,50,54)/t34-,40-,46-,47+/m0/s1
InChIKeyUMZRVOWQWGGEAY-BFOAVOSMSA-N
MW813.41 g/mol
LogP9.70
Rot. Bonds11

About 1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea

1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea (PubChem CID 6728128) has the molecular formula C47H54ClFN2O7 and a molecular weight of 813.41 g/mol. Its IUPAC name is 1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea
PubChem CID6728128
Molecular FormulaC47H54ClFN2O7
Molecular Weight813.41 g/mol
Exact Mass812.36
IUPAC Name1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N(Cc2ccc(OC)cc2OC)C[C@]2(O)CC[C@H]3c4ccc(cc4C(=O)Cc4c(F)cccc4Cl)C[C@@H](O)CCC(C)=CCC[C@@]32C)cc1
InChIInChI=1S/C47H54ClFN2O7/c1-30-8-7-22-46(2)40(37-20-12-31(24-34(52)16-11-30)25-38(37)43(53)27-39-41(48)9-6-10-42(39)49)21-23-47(46,55)29-51(28-32-13-17-36(57-4)26-44(32)58-5)45(54)50-33-14-18-35(56-3)19-15-33/h6,8-10,12-15,17-20,25-26,34,40,52,55H,7,11,16,21-24,27-29H2,1-5H3,(H,50,54)/t34-,40-,46-,47+/m0/s1
InChIKeyUMZRVOWQWGGEAY-BFOAVOSMSA-N
XLogP9.70
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.41
LogP ≤ 59.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea (CID 6728128) is 1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)N(Cc2ccc(OC)cc2OC)C[C@]2(O)CC[C@H]3c4ccc(cc4C(=O)Cc4c(F)cccc4Cl)C[C@@H](O)CCC(C)=CCC[C@@]32C)cc1.
What is the InChIKey of 1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea?
The InChIKey is UMZRVOWQWGGEAY-BFOAVOSMSA-N. The full InChI is InChI=1S/C47H54ClFN2O7/c1-30-8-7-22-46(2)40(37-20-12-31(24-34(52)16-11-30)25-38(37)43(53)27-39-41(48)9-6-10-42(39)49)21-23-47(46,55)29-51(28-32-13-17-36(57-4)26-44(32)58-5)45(54)50-33-14-18-35(56-3)19-15-33/h6,8-10,12-15,17-20,25-26,34,40,52,55H,7,11,16,21-24,27-29H2,1-5H3,(H,50,54)/t34-,40-,46-,47+/m0/s1.
What are the key properties of 1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea?
1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea has a molecular weight of 813.41 g/mol, XLogP of 9.70, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 6728128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).