1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea

C49H47ClF6N2O6 — CID 6726789

IUPAC1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
SMILESC[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccc(-c6cc(C(F)(F)F)ccc6Cl)o4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN(Cc1ccc(OC(F)(F)F)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C49H47ClF6N2O6/c1-43-19-16-32(59)25-45(43)22-23-47(35(26-45)41(60)38-15-14-37(63-38)34-24-30(48(51,52)53)10-13-36(34)50)39(43)17-20-44(2)40(47)18-21-46(44,62)28-58(42(61)57-31-6-4-3-5-7-31)27-29-8-11-33(12-9-29)64-49(54,55)56/h3-15,22-24,26,32,39-40,59,62H,16-21,25,27-28H2,1-2H3,(H,57,61)/t32?,39-,40-,43-,44+,45+,46-,47-/m1/s1
InChIKeyWJSPOQFYCWCZDZ-AYGAQFKASA-N
MW909.36 g/mol
LogP12.03
Rot. Bonds9

About 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea

1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 6726789) has the molecular formula C49H47ClF6N2O6 and a molecular weight of 909.36 g/mol. Its IUPAC name is 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID6726789
Molecular FormulaC49H47ClF6N2O6
Molecular Weight909.36 g/mol
Exact Mass908.30
IUPAC Name1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
SMILESC[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccc(-c6cc(C(F)(F)F)ccc6Cl)o4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN(Cc1ccc(OC(F)(F)F)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C49H47ClF6N2O6/c1-43-19-16-32(59)25-45(43)22-23-47(35(26-45)41(60)38-15-14-37(63-38)34-24-30(48(51,52)53)10-13-36(34)50)39(43)17-20-44(2)40(47)18-21-46(44,62)28-58(42(61)57-31-6-4-3-5-7-31)27-29-8-11-33(12-9-29)64-49(54,55)56/h3-15,22-24,26,32,39-40,59,62H,16-21,25,27-28H2,1-2H3,(H,57,61)/t32?,39-,40-,43-,44+,45+,46-,47-/m1/s1
InChIKeyWJSPOQFYCWCZDZ-AYGAQFKASA-N
XLogP12.03
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.36
LogP ≤ 512.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]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-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea (CID 6726789) is 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea is C[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccc(-c6cc(C(F)(F)F)ccc6Cl)o4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN(Cc1ccc(OC(F)(F)F)cc1)C(=O)Nc1ccccc1.
What is the InChIKey of 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is WJSPOQFYCWCZDZ-AYGAQFKASA-N. The full InChI is InChI=1S/C49H47ClF6N2O6/c1-43-19-16-32(59)25-45(43)22-23-47(35(26-45)41(60)38-15-14-37(63-38)34-24-30(48(51,52)53)10-13-36(34)50)39(43)17-20-44(2)40(47)18-21-46(44,62)28-58(42(61)57-31-6-4-3-5-7-31)27-29-8-11-33(12-9-29)64-49(54,55)56/h3-15,22-24,26,32,39-40,59,62H,16-21,25,27-28H2,1-2H3,(H,57,61)/t32?,39-,40-,43-,44+,45+,46-,47-/m1/s1.
What are the key properties of 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 909.36 g/mol, XLogP of 12.03, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 6726789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).