1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(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

C42H45F3N2O6 — CID 6726786

IUPAC1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(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)c4ccco4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN(Cc1ccc(OC(F)(F)F)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C42H45F3N2O6/c1-37-17-14-29(48)23-39(37)20-21-41(31(24-39)35(49)32-9-6-22-52-32)33(37)15-18-38(2)34(41)16-19-40(38,51)26-47(36(50)46-28-7-4-3-5-8-28)25-27-10-12-30(13-11-27)53-42(43,44)45/h3-13,20-22,24,29,33-34,48,51H,14-19,23,25-26H2,1-2H3,(H,46,50)/t29?,33-,34-,37-,38+,39+,40-,41-/m1/s1
InChIKeyOAXFTAZZARBSLJ-NQDOSGMGSA-N
MW730.82 g/mol
LogP8.69
Rot. Bonds8

About 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(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-(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 6726786) has the molecular formula C42H45F3N2O6 and a molecular weight of 730.82 g/mol. Its IUPAC name is 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(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-(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 CID6726786
Molecular FormulaC42H45F3N2O6
Molecular Weight730.82 g/mol
Exact Mass730.32
IUPAC Name1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(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)c4ccco4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN(Cc1ccc(OC(F)(F)F)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C42H45F3N2O6/c1-37-17-14-29(48)23-39(37)20-21-41(31(24-39)35(49)32-9-6-22-52-32)33(37)15-18-38(2)34(41)16-19-40(38,51)26-47(36(50)46-28-7-4-3-5-8-28)25-27-10-12-30(13-11-27)53-42(43,44)45/h3-13,20-22,24,29,33-34,48,51H,14-19,23,25-26H2,1-2H3,(H,46,50)/t29?,33-,34-,37-,38+,39+,40-,41-/m1/s1
InChIKeyOAXFTAZZARBSLJ-NQDOSGMGSA-N
XLogP8.69
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 ≤ 58.69
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-(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-(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-(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 6726786) is 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(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-(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-(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)c4ccco4)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-(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 OAXFTAZZARBSLJ-NQDOSGMGSA-N. The full InChI is InChI=1S/C42H45F3N2O6/c1-37-17-14-29(48)23-39(37)20-21-41(31(24-39)35(49)32-9-6-22-52-32)33(37)15-18-38(2)34(41)16-19-40(38,51)26-47(36(50)46-28-7-4-3-5-8-28)25-27-10-12-30(13-11-27)53-42(43,44)45/h3-13,20-22,24,29,33-34,48,51H,14-19,23,25-26H2,1-2H3,(H,46,50)/t29?,33-,34-,37-,38+,39+,40-,41-/m1/s1.
What are the key properties of 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(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-(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 730.82 g/mol, XLogP of 8.69, 8 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-(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 6726786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).