1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

C42H48F3NO6S — CID 3594080

IUPAC1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
SMILESCC1=CCCC2(C)C(CCC2(O)CN(Cc2ccc(OC(F)(F)F)cc2)CC(O)CO)c2ccc(cc2C(=O)c2cc3ccccc3s2)CC(O)CC1
InChIInChI=1S/C42H48F3NO6S/c1-27-6-5-18-40(2)36(17-19-41(40,51)26-46(24-32(49)25-47)23-28-10-14-33(15-11-28)52-42(43,44)45)34-16-12-29(20-31(48)13-9-27)21-35(34)39(50)38-22-30-7-3-4-8-37(30)53-38/h3-4,6-8,10-12,14-16,21-22,31-32,36,47-49,51H,5,9,13,17-20,23-26H2,1-2H3
InChIKeyWNHSPKWTSHXIQK-UHFFFAOYSA-N
MW751.91 g/mol
LogP7.92
Rot. Bonds10

About 1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (PubChem CID 3594080) has the molecular formula C42H48F3NO6S and a molecular weight of 751.91 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
PubChem CID3594080
Molecular FormulaC42H48F3NO6S
Molecular Weight751.91 g/mol
Exact Mass751.32
IUPAC Name1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
SMILESCC1=CCCC2(C)C(CCC2(O)CN(Cc2ccc(OC(F)(F)F)cc2)CC(O)CO)c2ccc(cc2C(=O)c2cc3ccccc3s2)CC(O)CC1
InChIInChI=1S/C42H48F3NO6S/c1-27-6-5-18-40(2)36(17-19-41(40,51)26-46(24-32(49)25-47)23-28-10-14-33(15-11-28)52-42(43,44)45)34-16-12-29(20-31(48)13-9-27)21-35(34)39(50)38-22-30-7-3-4-8-37(30)53-38/h3-4,6-8,10-12,14-16,21-22,31-32,36,47-49,51H,5,9,13,17-20,23-26H2,1-2H3
InChIKeyWNHSPKWTSHXIQK-UHFFFAOYSA-N
XLogP7.92
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.91
LogP ≤ 57.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (CID 3594080) is 1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is CC1=CCCC2(C)C(CCC2(O)CN(Cc2ccc(OC(F)(F)F)cc2)CC(O)CO)c2ccc(cc2C(=O)c2cc3ccccc3s2)CC(O)CC1.
What is the InChIKey of 1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The InChIKey is WNHSPKWTSHXIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48F3NO6S/c1-27-6-5-18-40(2)36(17-19-41(40,51)26-46(24-32(49)25-47)23-28-10-14-33(15-11-28)52-42(43,44)45)34-16-12-29(20-31(48)13-9-27)21-35(34)39(50)38-22-30-7-3-4-8-37(30)53-38/h3-4,6-8,10-12,14-16,21-22,31-32,36,47-49,51H,5,9,13,17-20,23-26H2,1-2H3.
What are the key properties of 1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone has a molecular weight of 751.91 g/mol, XLogP of 7.92, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is sourced from PubChem (CID 3594080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).