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

C37H49NO5S — CID 3651448

IUPAC1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl(propyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
SMILESCCCN(CC(O)CO)CC1(O)CCC2c3ccc(cc3C(=O)c3cc4ccccc4s3)CC(O)CCC(C)=CCCC21C
InChIInChI=1S/C37H49NO5S/c1-4-18-38(22-29(41)23-39)24-37(43)17-15-32-30-14-12-26(19-28(40)13-11-25(2)8-7-16-36(32,37)3)20-31(30)35(42)34-21-27-9-5-6-10-33(27)44-34/h5-6,8-10,12,14,20-21,28-29,32,39-41,43H,4,7,11,13,15-19,22-24H2,1-3H3
InChIKeyWEHDGTFLFCNRMR-UHFFFAOYSA-N
MW619.87 g/mol
LogP6.24
Rot. Bonds9

About 1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl(propyl)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(propyl)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 3651448) has the molecular formula C37H49NO5S and a molecular weight of 619.87 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl(propyl)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(propyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
PubChem CID3651448
Molecular FormulaC37H49NO5S
Molecular Weight619.87 g/mol
Exact Mass619.33
IUPAC Name1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl(propyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
SMILESCCCN(CC(O)CO)CC1(O)CCC2c3ccc(cc3C(=O)c3cc4ccccc4s3)CC(O)CCC(C)=CCCC21C
InChIInChI=1S/C37H49NO5S/c1-4-18-38(22-29(41)23-39)24-37(43)17-15-32-30-14-12-26(19-28(40)13-11-25(2)8-7-16-36(32,37)3)20-31(30)35(42)34-21-27-9-5-6-10-33(27)44-34/h5-6,8-10,12,14,20-21,28-29,32,39-41,43H,4,7,11,13,15-19,22-24H2,1-3H3
InChIKeyWEHDGTFLFCNRMR-UHFFFAOYSA-N
XLogP6.24
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.87
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl(propyl)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(propyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (CID 3651448) is 1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl(propyl)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(propyl)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(propyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is CCCN(CC(O)CO)CC1(O)CCC2c3ccc(cc3C(=O)c3cc4ccccc4s3)CC(O)CCC(C)=CCCC21C.
What is the InChIKey of 1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl(propyl)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 WEHDGTFLFCNRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49NO5S/c1-4-18-38(22-29(41)23-39)24-37(43)17-15-32-30-14-12-26(19-28(40)13-11-25(2)8-7-16-36(32,37)3)20-31(30)35(42)34-21-27-9-5-6-10-33(27)44-34/h5-6,8-10,12,14,20-21,28-29,32,39-41,43H,4,7,11,13,15-19,22-24H2,1-3H3.
What are the key properties of 1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl(propyl)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(propyl)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 619.87 g/mol, XLogP of 6.24, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl(propyl)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 3651448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).