1-[[(2S,5S,6S,13S)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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-(3-methoxypropyl)urea

C46H52ClF3N2O7 — CID 6727367

IUPAC1-[[(2S,5S,6S,13S)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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-(3-methoxypropyl)urea
SMILESCOCCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3ccc(-c4cc(C(F)(F)F)ccc4Cl)o3)C[C@@H](O)CCC(C)=CCC[C@@]21C)C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C46H52ClF3N2O7/c1-29-7-5-21-44(2)38(20-22-45(44,56)28-52(23-6-24-57-3)43(55)51-32-11-14-34(58-4)15-12-32)35-16-9-30(25-33(53)13-8-29)26-36(35)42(54)41-19-18-40(59-41)37-27-31(46(48,49)50)10-17-39(37)47/h7,9-12,14-19,26-27,33,38,53,56H,5-6,8,13,20-25,28H2,1-4H3,(H,51,55)/t33-,38-,44-,45+/m0/s1
InChIKeyUBMRJTHCRXKJDW-OPBZYUJLSA-N
MW837.38 g/mol
LogP10.47
Rot. Bonds11

About 1-[[(2S,5S,6S,13S)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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-(3-methoxypropyl)urea

1-[[(2S,5S,6S,13S)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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-(3-methoxypropyl)urea (PubChem CID 6727367) has the molecular formula C46H52ClF3N2O7 and a molecular weight of 837.38 g/mol. Its IUPAC name is 1-[[(2S,5S,6S,13S)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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-(3-methoxypropyl)urea.

Molecular Properties

Compound Name1-[[(2S,5S,6S,13S)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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-(3-methoxypropyl)urea
PubChem CID6727367
Molecular FormulaC46H52ClF3N2O7
Molecular Weight837.38 g/mol
Exact Mass836.34
IUPAC Name1-[[(2S,5S,6S,13S)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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-(3-methoxypropyl)urea
SMILESCOCCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3ccc(-c4cc(C(F)(F)F)ccc4Cl)o3)C[C@@H](O)CCC(C)=CCC[C@@]21C)C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C46H52ClF3N2O7/c1-29-7-5-21-44(2)38(20-22-45(44,56)28-52(23-6-24-57-3)43(55)51-32-11-14-34(58-4)15-12-32)35-16-9-30(25-33(53)13-8-29)26-36(35)42(54)41-19-18-40(59-41)37-27-31(46(48,49)50)10-17-39(37)47/h7,9-12,14-19,26-27,33,38,53,56H,5-6,8,13,20-25,28H2,1-4H3,(H,51,55)/t33-,38-,44-,45+/m0/s1
InChIKeyUBMRJTHCRXKJDW-OPBZYUJLSA-N
XLogP10.47
TPSA121.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.38
LogP ≤ 510.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[[(2S,5S,6S,13S)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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-(3-methoxypropyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,5S,6S,13S)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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-(3-methoxypropyl)urea?
The IUPAC name of 1-[[(2S,5S,6S,13S)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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-(3-methoxypropyl)urea (CID 6727367) is 1-[[(2S,5S,6S,13S)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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-(3-methoxypropyl)urea.
What is the SMILES notation for 1-[[(2S,5S,6S,13S)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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-(3-methoxypropyl)urea?
The canonical SMILES for 1-[[(2S,5S,6S,13S)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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-(3-methoxypropyl)urea is COCCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3ccc(-c4cc(C(F)(F)F)ccc4Cl)o3)C[C@@H](O)CCC(C)=CCC[C@@]21C)C(=O)Nc1ccc(OC)cc1.
What is the InChIKey of 1-[[(2S,5S,6S,13S)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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-(3-methoxypropyl)urea?
The InChIKey is UBMRJTHCRXKJDW-OPBZYUJLSA-N. The full InChI is InChI=1S/C46H52ClF3N2O7/c1-29-7-5-21-44(2)38(20-22-45(44,56)28-52(23-6-24-57-3)43(55)51-32-11-14-34(58-4)15-12-32)35-16-9-30(25-33(53)13-8-29)26-36(35)42(54)41-19-18-40(59-41)37-27-31(46(48,49)50)10-17-39(37)47/h7,9-12,14-19,26-27,33,38,53,56H,5-6,8,13,20-25,28H2,1-4H3,(H,51,55)/t33-,38-,44-,45+/m0/s1.
What are the key properties of 1-[[(2S,5S,6S,13S)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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-(3-methoxypropyl)urea?
1-[[(2S,5S,6S,13S)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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-(3-methoxypropyl)urea has a molecular weight of 837.38 g/mol, XLogP of 10.47, 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-[5-[2-chloro-5-(trifluoromethyl)phenyl]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-(3-methoxypropyl)urea is sourced from PubChem (CID 6727367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).