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

C37H43ClF3NO5 — CID 6725103

IUPAC[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
SMILESCN(CCO)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccc(-c6cc(C(F)(F)F)ccc6Cl)o3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C
InChIInChI=1S/C37H43ClF3NO5/c1-32-11-8-23(44)19-34(32)14-15-36(29(32)9-12-33(2)30(36)10-13-35(33,46)21-42(3)16-17-43)25(20-34)31(45)28-7-6-27(47-28)24-18-22(37(39,40)41)4-5-26(24)38/h4-7,14-15,18,20,23,29-30,43-44,46H,8-13,16-17,19,21H2,1-3H3/t23?,29-,30-,32-,33+,34+,35-,36-/m1/s1
InChIKeyKSQGSHDITNJDHB-JLMXTTGMSA-N
MW674.20 g/mol
LogP7.32
Rot. Bonds7

About [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[2-hydroxyethyl(methyl)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-[[2-hydroxyethyl(methyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (PubChem CID 6725103) has the molecular formula C37H43ClF3NO5 and a molecular weight of 674.20 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-[[2-hydroxyethyl(methyl)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-[[2-hydroxyethyl(methyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
PubChem CID6725103
Molecular FormulaC37H43ClF3NO5
Molecular Weight674.20 g/mol
Exact Mass673.28
IUPAC Name[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
SMILESCN(CCO)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccc(-c6cc(C(F)(F)F)ccc6Cl)o3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C
InChIInChI=1S/C37H43ClF3NO5/c1-32-11-8-23(44)19-34(32)14-15-36(29(32)9-12-33(2)30(36)10-13-35(33,46)21-42(3)16-17-43)25(20-34)31(45)28-7-6-27(47-28)24-18-22(37(39,40)41)4-5-26(24)38/h4-7,14-15,18,20,23,29-30,43-44,46H,8-13,16-17,19,21H2,1-3H3/t23?,29-,30-,32-,33+,34+,35-,36-/m1/s1
InChIKeyKSQGSHDITNJDHB-JLMXTTGMSA-N
XLogP7.32
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.20
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[2-hydroxyethyl(methyl)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-[[2-hydroxyethyl(methyl)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-[[2-hydroxyethyl(methyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (CID 6725103) is [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[2-hydroxyethyl(methyl)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-[[2-hydroxyethyl(methyl)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-[[2-hydroxyethyl(methyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is CN(CCO)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccc(-c6cc(C(F)(F)F)ccc6Cl)o3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C.
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-[[2-hydroxyethyl(methyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The InChIKey is KSQGSHDITNJDHB-JLMXTTGMSA-N. The full InChI is InChI=1S/C37H43ClF3NO5/c1-32-11-8-23(44)19-34(32)14-15-36(29(32)9-12-33(2)30(36)10-13-35(33,46)21-42(3)16-17-43)25(20-34)31(45)28-7-6-27(47-28)24-18-22(37(39,40)41)4-5-26(24)38/h4-7,14-15,18,20,23,29-30,43-44,46H,8-13,16-17,19,21H2,1-3H3/t23?,29-,30-,32-,33+,34+,35-,36-/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-[[2-hydroxyethyl(methyl)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-[[2-hydroxyethyl(methyl)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 674.20 g/mol, XLogP of 7.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-[[2-hydroxyethyl(methyl)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 6725103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).