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

C48H53NO4S — CID 4086129

IUPAC1-benzothiophen-2-yl-[5,13-dihydroxy-5-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
SMILESCC1=CCCC2(C)C(CCC2(O)CN2CCCC2C(O)(c2ccccc2)c2ccccc2)c2ccc(cc2C(=O)c2cc3ccccc3s2)CC(O)CC1
InChIInChI=1S/C48H53NO4S/c1-33-13-11-26-46(2)41(39-24-22-34(29-38(50)23-21-33)30-40(39)45(51)43-31-35-14-9-10-19-42(35)54-43)25-27-47(46,52)32-49-28-12-20-44(49)48(53,36-15-5-3-6-16-36)37-17-7-4-8-18-37/h3-10,13-19,22,24,30-31,38,41,44,50,52-53H,11-12,20-21,23,25-29,32H2,1-2H3
InChIKeyGQUHKDLWXCUNTE-UHFFFAOYSA-N
MW740.02 g/mol
LogP9.57
Rot. Bonds7

About 1-benzothiophen-2-yl-[5,13-dihydroxy-5-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]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(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (PubChem CID 4086129) has the molecular formula C48H53NO4S and a molecular weight of 740.02 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[5,13-dihydroxy-5-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]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(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
PubChem CID4086129
Molecular FormulaC48H53NO4S
Molecular Weight740.02 g/mol
Exact Mass739.37
IUPAC Name1-benzothiophen-2-yl-[5,13-dihydroxy-5-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
SMILESCC1=CCCC2(C)C(CCC2(O)CN2CCCC2C(O)(c2ccccc2)c2ccccc2)c2ccc(cc2C(=O)c2cc3ccccc3s2)CC(O)CC1
InChIInChI=1S/C48H53NO4S/c1-33-13-11-26-46(2)41(39-24-22-34(29-38(50)23-21-33)30-40(39)45(51)43-31-35-14-9-10-19-42(35)54-43)25-27-47(46,52)32-49-28-12-20-44(49)48(53,36-15-5-3-6-16-36)37-17-7-4-8-18-37/h3-10,13-19,22,24,30-31,38,41,44,50,52-53H,11-12,20-21,23,25-29,32H2,1-2H3
InChIKeyGQUHKDLWXCUNTE-UHFFFAOYSA-N
XLogP9.57
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.02
LogP ≤ 59.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-benzothiophen-2-yl-[5,13-dihydroxy-5-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]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(diphenyl)methyl]pyrrolidin-1-yl]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(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (CID 4086129) is 1-benzothiophen-2-yl-[5,13-dihydroxy-5-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]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(diphenyl)methyl]pyrrolidin-1-yl]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(diphenyl)methyl]pyrrolidin-1-yl]methyl]-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)CN2CCCC2C(O)(c2ccccc2)c2ccccc2)c2ccc(cc2C(=O)c2cc3ccccc3s2)CC(O)CC1.
What is the InChIKey of 1-benzothiophen-2-yl-[5,13-dihydroxy-5-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The InChIKey is GQUHKDLWXCUNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53NO4S/c1-33-13-11-26-46(2)41(39-24-22-34(29-38(50)23-21-33)30-40(39)45(51)43-31-35-14-9-10-19-42(35)54-43)25-27-47(46,52)32-49-28-12-20-44(49)48(53,36-15-5-3-6-16-36)37-17-7-4-8-18-37/h3-10,13-19,22,24,30-31,38,41,44,50,52-53H,11-12,20-21,23,25-29,32H2,1-2H3.
What are the key properties of 1-benzothiophen-2-yl-[5,13-dihydroxy-5-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]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(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone has a molecular weight of 740.02 g/mol, XLogP of 9.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[5,13-dihydroxy-5-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is sourced from PubChem (CID 4086129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).