1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea

C43H53F3N2O6 — CID 3699681

IUPAC1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea
SMILESCOc1ccc(CN(CC2(O)CCC3C45C=CC6(C=C4C(=O)c4cccc(C(F)(F)F)c4)CC(O)CCC6(C)C5CCC32C)C(=O)NC(C)C)c(OC)c1
InChIInChI=1S/C43H53F3N2O6/c1-26(2)47-37(51)48(24-28-10-11-31(53-5)21-33(28)54-6)25-41(52)17-14-35-39(41,4)16-13-34-38(3)15-12-30(49)22-40(38)18-19-42(34,35)32(23-40)36(50)27-8-7-9-29(20-27)43(44,45)46/h7-11,18-21,23,26,30,34-35,49,52H,12-17,22,24-25H2,1-6H3,(H,47,51)
InChIKeyZPDRMXKSDKYPDM-UHFFFAOYSA-N
MW750.90 g/mol
LogP8.12
Rot. Bonds9

About 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea

1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea (PubChem CID 3699681) has the molecular formula C43H53F3N2O6 and a molecular weight of 750.90 g/mol. Its IUPAC name is 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea
PubChem CID3699681
Molecular FormulaC43H53F3N2O6
Molecular Weight750.90 g/mol
Exact Mass750.39
IUPAC Name1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea
SMILESCOc1ccc(CN(CC2(O)CCC3C45C=CC6(C=C4C(=O)c4cccc(C(F)(F)F)c4)CC(O)CCC6(C)C5CCC32C)C(=O)NC(C)C)c(OC)c1
InChIInChI=1S/C43H53F3N2O6/c1-26(2)47-37(51)48(24-28-10-11-31(53-5)21-33(28)54-6)25-41(52)17-14-35-39(41,4)16-13-34-38(3)15-12-30(49)22-40(38)18-19-42(34,35)32(23-40)36(50)27-8-7-9-29(20-27)43(44,45)46/h7-11,18-21,23,26,30,34-35,49,52H,12-17,22,24-25H2,1-6H3,(H,47,51)
InChIKeyZPDRMXKSDKYPDM-UHFFFAOYSA-N
XLogP8.12
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.90
LogP ≤ 58.12
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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea (CID 3699681) is 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea is COc1ccc(CN(CC2(O)CCC3C45C=CC6(C=C4C(=O)c4cccc(C(F)(F)F)c4)CC(O)CCC6(C)C5CCC32C)C(=O)NC(C)C)c(OC)c1.
What is the InChIKey of 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea?
The InChIKey is ZPDRMXKSDKYPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53F3N2O6/c1-26(2)47-37(51)48(24-28-10-11-31(53-5)21-33(28)54-6)25-41(52)17-14-35-39(41,4)16-13-34-38(3)15-12-30(49)22-40(38)18-19-42(34,35)32(23-40)36(50)27-8-7-9-29(20-27)43(44,45)46/h7-11,18-21,23,26,30,34-35,49,52H,12-17,22,24-25H2,1-6H3,(H,47,51).
What are the key properties of 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea?
1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea has a molecular weight of 750.90 g/mol, XLogP of 8.12, 9 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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea is sourced from PubChem (CID 3699681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).