[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

C55H57ClF3NO6 — CID 6726996

IUPAC[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
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(Cc1cccc2ccccc12)C[C@@H](O)COCc1ccccc1
InChIInChI=1S/C55H57ClF3NO6/c1-50-22-19-39(61)28-52(50)25-26-54(43(29-52)49(63)46-18-17-45(66-46)42-27-38(55(57,58)59)15-16-44(42)56)47(50)20-23-51(2)48(54)21-24-53(51,64)34-60(30-37-13-8-12-36-11-6-7-14-41(36)37)31-40(62)33-65-32-35-9-4-3-5-10-35/h3-18,25-27,29,39-40,47-48,61-62,64H,19-24,28,30-34H2,1-2H3/t39?,40-,47-,48-,50-,51+,52+,53-,54-/m1/s1
InChIKeyVSXDETWHZDDIFI-KKCBIVSDSA-N
MW920.51 g/mol
LogP11.63
Rot. Bonds13

About [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (PubChem CID 6726996) has the molecular formula C55H57ClF3NO6 and a molecular weight of 920.51 g/mol. Its IUPAC name is [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.

Molecular Properties

Compound Name[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
PubChem CID6726996
Molecular FormulaC55H57ClF3NO6
Molecular Weight920.51 g/mol
Exact Mass919.38
IUPAC Name[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
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(Cc1cccc2ccccc12)C[C@@H](O)COCc1ccccc1
InChIInChI=1S/C55H57ClF3NO6/c1-50-22-19-39(61)28-52(50)25-26-54(43(29-52)49(63)46-18-17-45(66-46)42-27-38(55(57,58)59)15-16-44(42)56)47(50)20-23-51(2)48(54)21-24-53(51,64)34-60(30-37-13-8-12-36-11-6-7-14-41(36)37)31-40(62)33-65-32-35-9-4-3-5-10-35/h3-18,25-27,29,39-40,47-48,61-62,64H,19-24,28,30-34H2,1-2H3/t39?,40-,47-,48-,50-,51+,52+,53-,54-/m1/s1
InChIKeyVSXDETWHZDDIFI-KKCBIVSDSA-N
XLogP11.63
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.51
LogP ≤ 511.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The IUPAC name of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (CID 6726996) is [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.
What is the SMILES notation for [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The canonical SMILES for [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone 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(Cc1cccc2ccccc12)C[C@@H](O)COCc1ccccc1.
What is the InChIKey of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The InChIKey is VSXDETWHZDDIFI-KKCBIVSDSA-N. The full InChI is InChI=1S/C55H57ClF3NO6/c1-50-22-19-39(61)28-52(50)25-26-54(43(29-52)49(63)46-18-17-45(66-46)42-27-38(55(57,58)59)15-16-44(42)56)47(50)20-23-51(2)48(54)21-24-53(51,64)34-60(30-37-13-8-12-36-11-6-7-14-41(36)37)31-40(62)33-65-32-35-9-4-3-5-10-35/h3-18,25-27,29,39-40,47-48,61-62,64H,19-24,28,30-34H2,1-2H3/t39?,40-,47-,48-,50-,51+,52+,53-,54-/m1/s1.
What are the key properties of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone has a molecular weight of 920.51 g/mol, XLogP of 11.63, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is sourced from PubChem (CID 6726996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).