1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea

C43H47F3N2O7 — CID 6728277

IUPAC1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
SMILESCOc1ccc(NC(=O)N(Cc2ccc(OC(F)(F)F)cc2)C[C@]2(O)CC[C@H]3c4ccc(cc4C(=O)c4ccco4)C[C@@H](O)CCC(C)=CCC[C@@]32C)cc1
InChIInChI=1S/C43H47F3N2O7/c1-28-6-4-21-41(2)37(35-19-11-30(24-32(49)14-8-28)25-36(35)39(50)38-7-5-23-54-38)20-22-42(41,52)27-48(40(51)47-31-12-17-33(53-3)18-13-31)26-29-9-15-34(16-10-29)55-43(44,45)46/h5-7,9-13,15-19,23,25,32,37,49,52H,4,8,14,20-22,24,26-27H2,1-3H3,(H,47,51)/t32-,37-,41-,42+/m0/s1
InChIKeyMWYBMGIPMQGOHF-FIVZIEIUSA-N
MW760.85 g/mol
LogP9.19
Rot. Bonds9

About 1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea

1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 6728277) has the molecular formula C43H47F3N2O7 and a molecular weight of 760.85 g/mol. Its IUPAC name is 1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID6728277
Molecular FormulaC43H47F3N2O7
Molecular Weight760.85 g/mol
Exact Mass760.33
IUPAC Name1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
SMILESCOc1ccc(NC(=O)N(Cc2ccc(OC(F)(F)F)cc2)C[C@]2(O)CC[C@H]3c4ccc(cc4C(=O)c4ccco4)C[C@@H](O)CCC(C)=CCC[C@@]32C)cc1
InChIInChI=1S/C43H47F3N2O7/c1-28-6-4-21-41(2)37(35-19-11-30(24-32(49)14-8-28)25-36(35)39(50)38-7-5-23-54-38)20-22-42(41,52)27-48(40(51)47-31-12-17-33(53-3)18-13-31)26-29-9-15-34(16-10-29)55-43(44,45)46/h5-7,9-13,15-19,23,25,32,37,49,52H,4,8,14,20-22,24,26-27H2,1-3H3,(H,47,51)/t32-,37-,41-,42+/m0/s1
InChIKeyMWYBMGIPMQGOHF-FIVZIEIUSA-N
XLogP9.19
TPSA121.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.85
LogP ≤ 59.19
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-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea (CID 6728277) is 1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea is COc1ccc(NC(=O)N(Cc2ccc(OC(F)(F)F)cc2)C[C@]2(O)CC[C@H]3c4ccc(cc4C(=O)c4ccco4)C[C@@H](O)CCC(C)=CCC[C@@]32C)cc1.
What is the InChIKey of 1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is MWYBMGIPMQGOHF-FIVZIEIUSA-N. The full InChI is InChI=1S/C43H47F3N2O7/c1-28-6-4-21-41(2)37(35-19-11-30(24-32(49)14-8-28)25-36(35)39(50)38-7-5-23-54-38)20-22-42(41,52)27-48(40(51)47-31-12-17-33(53-3)18-13-31)26-29-9-15-34(16-10-29)55-43(44,45)46/h5-7,9-13,15-19,23,25,32,37,49,52H,4,8,14,20-22,24,26-27H2,1-3H3,(H,47,51)/t32-,37-,41-,42+/m0/s1.
What are the key properties of 1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 760.85 g/mol, XLogP of 9.19, 9 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-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 6728277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).