1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea

C43H51F3N2O6 — CID 4051972

IUPAC1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea
SMILESCOc1ccc(NC(=O)N(CC2CCCO2)CC2(O)CCC3c4ccc(cc4C(=O)c4cccc(C(F)(F)F)c4)CC(O)CCC(C)=CCCC32C)cc1
InChIInChI=1S/C43H51F3N2O6/c1-28-7-5-20-41(2)38(19-21-42(41,52)27-48(26-35-10-6-22-54-35)40(51)47-32-13-16-34(53-3)17-14-32)36-18-12-29(23-33(49)15-11-28)24-37(36)39(50)30-8-4-9-31(25-30)43(44,45)46/h4,7-9,12-14,16-18,24-25,33,35,38,49,52H,5-6,10-11,15,19-23,26-27H2,1-3H3,(H,47,51)
InChIKeyXNJTZXGGEIAYDL-UHFFFAOYSA-N
MW748.88 g/mol
LogP8.70
Rot. Bonds8

About 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea

1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea (PubChem CID 4051972) has the molecular formula C43H51F3N2O6 and a molecular weight of 748.88 g/mol. Its IUPAC name is 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea
PubChem CID4051972
Molecular FormulaC43H51F3N2O6
Molecular Weight748.88 g/mol
Exact Mass748.37
IUPAC Name1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea
SMILESCOc1ccc(NC(=O)N(CC2CCCO2)CC2(O)CCC3c4ccc(cc4C(=O)c4cccc(C(F)(F)F)c4)CC(O)CCC(C)=CCCC32C)cc1
InChIInChI=1S/C43H51F3N2O6/c1-28-7-5-20-41(2)38(19-21-42(41,52)27-48(26-35-10-6-22-54-35)40(51)47-32-13-16-34(53-3)17-14-32)36-18-12-29(23-33(49)15-11-28)24-37(36)39(50)30-8-4-9-31(25-30)43(44,45)46/h4,7-9,12-14,16-18,24-25,33,35,38,49,52H,5-6,10-11,15,19-23,26-27H2,1-3H3,(H,47,51)
InChIKeyXNJTZXGGEIAYDL-UHFFFAOYSA-N
XLogP8.70
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.88
LogP ≤ 58.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea with MolForge

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Related Compounds

CID 54638079
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CID 56835209
CID 56835486
CID 56835486
CID 56835535
CID 56835535
CID 50898676
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CID 68426648
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CID 68427636
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CID 69616656
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CID 88709184
CID 88709184

Frequently Asked Questions

What is the IUPAC name of 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea (CID 4051972) is 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea is COc1ccc(NC(=O)N(CC2CCCO2)CC2(O)CCC3c4ccc(cc4C(=O)c4cccc(C(F)(F)F)c4)CC(O)CCC(C)=CCCC32C)cc1.
What is the InChIKey of 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea?
The InChIKey is XNJTZXGGEIAYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51F3N2O6/c1-28-7-5-20-41(2)38(19-21-42(41,52)27-48(26-35-10-6-22-54-35)40(51)47-32-13-16-34(53-3)17-14-32)36-18-12-29(23-33(49)15-11-28)24-37(36)39(50)30-8-4-9-31(25-30)43(44,45)46/h4,7-9,12-14,16-18,24-25,33,35,38,49,52H,5-6,10-11,15,19-23,26-27H2,1-3H3,(H,47,51).
What are the key properties of 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea?
1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea has a molecular weight of 748.88 g/mol, XLogP of 8.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 4051972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).