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

C44H55NO5S — CID 3363966

IUPAC1-benzothiophen-2-yl-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-propylamino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
SMILESCCCN(CC(O)COCc1ccccc1)CC1(O)CCC2c3ccc(cc3C(=O)c3cc4ccccc4s3)CC(O)CCC(C)=CCCC21C
InChIInChI=1S/C44H55NO5S/c1-4-23-45(27-36(47)29-50-28-32-12-6-5-7-13-32)30-44(49)22-20-39-37-19-17-33(24-35(46)18-16-31(2)11-10-21-43(39,44)3)25-38(37)42(48)41-26-34-14-8-9-15-40(34)51-41/h5-9,11-15,17,19,25-26,35-36,39,46-47,49H,4,10,16,18,20-24,27-30H2,1-3H3
InChIKeyGEXLVMYTTJLIDU-UHFFFAOYSA-N
MW709.99 g/mol
LogP8.46
Rot. Bonds12

About 1-benzothiophen-2-yl-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-propylamino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

1-benzothiophen-2-yl-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-propylamino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (PubChem CID 3363966) has the molecular formula C44H55NO5S and a molecular weight of 709.99 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-propylamino]methyl]-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-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-propylamino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
PubChem CID3363966
Molecular FormulaC44H55NO5S
Molecular Weight709.99 g/mol
Exact Mass709.38
IUPAC Name1-benzothiophen-2-yl-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-propylamino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
SMILESCCCN(CC(O)COCc1ccccc1)CC1(O)CCC2c3ccc(cc3C(=O)c3cc4ccccc4s3)CC(O)CCC(C)=CCCC21C
InChIInChI=1S/C44H55NO5S/c1-4-23-45(27-36(47)29-50-28-32-12-6-5-7-13-32)30-44(49)22-20-39-37-19-17-33(24-35(46)18-16-31(2)11-10-21-43(39,44)3)25-38(37)42(48)41-26-34-14-8-9-15-40(34)51-41/h5-9,11-15,17,19,25-26,35-36,39,46-47,49H,4,10,16,18,20-24,27-30H2,1-3H3
InChIKeyGEXLVMYTTJLIDU-UHFFFAOYSA-N
XLogP8.46
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.99
LogP ≤ 58.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-benzothiophen-2-yl-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-propylamino]methyl]-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-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-propylamino]methyl]-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-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-propylamino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (CID 3363966) is 1-benzothiophen-2-yl-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-propylamino]methyl]-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-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-propylamino]methyl]-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-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-propylamino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is CCCN(CC(O)COCc1ccccc1)CC1(O)CCC2c3ccc(cc3C(=O)c3cc4ccccc4s3)CC(O)CCC(C)=CCCC21C.
What is the InChIKey of 1-benzothiophen-2-yl-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-propylamino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The InChIKey is GEXLVMYTTJLIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55NO5S/c1-4-23-45(27-36(47)29-50-28-32-12-6-5-7-13-32)30-44(49)22-20-39-37-19-17-33(24-35(46)18-16-31(2)11-10-21-43(39,44)3)25-38(37)42(48)41-26-34-14-8-9-15-40(34)51-41/h5-9,11-15,17,19,25-26,35-36,39,46-47,49H,4,10,16,18,20-24,27-30H2,1-3H3.
What are the key properties of 1-benzothiophen-2-yl-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-propylamino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
1-benzothiophen-2-yl-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-propylamino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone has a molecular weight of 709.99 g/mol, XLogP of 8.46, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-propylamino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is sourced from PubChem (CID 3363966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).