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-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea

C42H45F3N2O6 — CID 6728300

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-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)c2ccco2)C[C@@H](O)CC1
InChIInChI=1S/C42H45F3N2O6/c1-28-8-6-21-40(2)36(34-19-15-30(24-32(48)16-12-28)25-35(34)38(49)37-11-7-23-52-37)20-22-41(40,51)27-47(39(50)46-31-9-4-3-5-10-31)26-29-13-17-33(18-14-29)53-42(43,44)45/h3-5,7-11,13-15,17-19,23,25,32,36,48,51H,6,12,16,20-22,24,26-27H2,1-2H3,(H,46,50)/t32-,36-,40-,41+/m0/s1
InChIKeyHRBWOOYUZHOFJS-CCPQREQXSA-N
MW730.82 g/mol
LogP9.18
Rot. Bonds8

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-phenyl-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-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 6728300) has the molecular formula C42H45F3N2O6 and a molecular weight of 730.82 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-phenyl-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-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID6728300
Molecular FormulaC42H45F3N2O6
Molecular Weight730.82 g/mol
Exact Mass730.32
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-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)c2ccco2)C[C@@H](O)CC1
InChIInChI=1S/C42H45F3N2O6/c1-28-8-6-21-40(2)36(34-19-15-30(24-32(48)16-12-28)25-35(34)38(49)37-11-7-23-52-37)20-22-41(40,51)27-47(39(50)46-31-9-4-3-5-10-31)26-29-13-17-33(18-14-29)53-42(43,44)45/h3-5,7-11,13-15,17-19,23,25,32,36,48,51H,6,12,16,20-22,24,26-27H2,1-2H3,(H,46,50)/t32-,36-,40-,41+/m0/s1
InChIKeyHRBWOOYUZHOFJS-CCPQREQXSA-N
XLogP9.18
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.82
LogP ≤ 59.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-phenyl-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-phenyl-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-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea (CID 6728300) 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-phenyl-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-phenyl-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-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)c2ccco2)C[C@@H](O)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-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is HRBWOOYUZHOFJS-CCPQREQXSA-N. The full InChI is InChI=1S/C42H45F3N2O6/c1-28-8-6-21-40(2)36(34-19-15-30(24-32(48)16-12-28)25-35(34)38(49)37-11-7-23-52-37)20-22-41(40,51)27-47(39(50)46-31-9-4-3-5-10-31)26-29-13-17-33(18-14-29)53-42(43,44)45/h3-5,7-11,13-15,17-19,23,25,32,36,48,51H,6,12,16,20-22,24,26-27H2,1-2H3,(H,46,50)/t32-,36-,40-,41+/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-phenyl-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-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 730.82 g/mol, XLogP of 9.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 6728300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).