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

C48H55NO5S — CID 3367797

IUPAC1-benzothiophen-2-yl-[5-[[benzyl-(2-hydroxy-3-phenylmethoxypropyl)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(Cc2ccccc2)CC(O)COCc2ccccc2)c2ccc(cc2C(=O)c2cc3ccccc3s2)CC(O)CC1
InChIInChI=1S/C48H55NO5S/c1-34-12-11-24-47(2)43(41-22-20-37(26-39(50)21-19-34)27-42(41)46(52)45-28-38-17-9-10-18-44(38)55-45)23-25-48(47,53)33-49(29-35-13-5-3-6-14-35)30-40(51)32-54-31-36-15-7-4-8-16-36/h3-10,12-18,20,22,27-28,39-40,43,50-51,53H,11,19,21,23-26,29-33H2,1-2H3
InChIKeyKLRLUNYXIJRYBY-UHFFFAOYSA-N
MW758.04 g/mol
LogP9.25
Rot. Bonds12

About 1-benzothiophen-2-yl-[5-[[benzyl-(2-hydroxy-3-phenylmethoxypropyl)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-[[benzyl-(2-hydroxy-3-phenylmethoxypropyl)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 3367797) has the molecular formula C48H55NO5S and a molecular weight of 758.04 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[5-[[benzyl-(2-hydroxy-3-phenylmethoxypropyl)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-[[benzyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
PubChem CID3367797
Molecular FormulaC48H55NO5S
Molecular Weight758.04 g/mol
Exact Mass757.38
IUPAC Name1-benzothiophen-2-yl-[5-[[benzyl-(2-hydroxy-3-phenylmethoxypropyl)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(Cc2ccccc2)CC(O)COCc2ccccc2)c2ccc(cc2C(=O)c2cc3ccccc3s2)CC(O)CC1
InChIInChI=1S/C48H55NO5S/c1-34-12-11-24-47(2)43(41-22-20-37(26-39(50)21-19-34)27-42(41)46(52)45-28-38-17-9-10-18-44(38)55-45)23-25-48(47,53)33-49(29-35-13-5-3-6-14-35)30-40(51)32-54-31-36-15-7-4-8-16-36/h3-10,12-18,20,22,27-28,39-40,43,50-51,53H,11,19,21,23-26,29-33H2,1-2H3
InChIKeyKLRLUNYXIJRYBY-UHFFFAOYSA-N
XLogP9.25
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.04
LogP ≤ 59.25
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-[[benzyl-(2-hydroxy-3-phenylmethoxypropyl)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-[[benzyl-(2-hydroxy-3-phenylmethoxypropyl)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-[[benzyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (CID 3367797) is 1-benzothiophen-2-yl-[5-[[benzyl-(2-hydroxy-3-phenylmethoxypropyl)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-[[benzyl-(2-hydroxy-3-phenylmethoxypropyl)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-[[benzyl-(2-hydroxy-3-phenylmethoxypropyl)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(Cc2ccccc2)CC(O)COCc2ccccc2)c2ccc(cc2C(=O)c2cc3ccccc3s2)CC(O)CC1.
What is the InChIKey of 1-benzothiophen-2-yl-[5-[[benzyl-(2-hydroxy-3-phenylmethoxypropyl)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 KLRLUNYXIJRYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55NO5S/c1-34-12-11-24-47(2)43(41-22-20-37(26-39(50)21-19-34)27-42(41)46(52)45-28-38-17-9-10-18-44(38)55-45)23-25-48(47,53)33-49(29-35-13-5-3-6-14-35)30-40(51)32-54-31-36-15-7-4-8-16-36/h3-10,12-18,20,22,27-28,39-40,43,50-51,53H,11,19,21,23-26,29-33H2,1-2H3.
What are the key properties of 1-benzothiophen-2-yl-[5-[[benzyl-(2-hydroxy-3-phenylmethoxypropyl)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-[[benzyl-(2-hydroxy-3-phenylmethoxypropyl)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 758.04 g/mol, XLogP of 9.25, 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-[[benzyl-(2-hydroxy-3-phenylmethoxypropyl)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 3367797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).