1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

C42H46N2O3S — CID 5143561

IUPAC1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4cc5ccccc5s4)=C3)C2CCC2(C)C1CCC2(O)CN1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C42H46N2O3S/c1-38-15-11-27(45)22-40(38)18-19-42(30(23-40)37(46)34-21-26-7-3-6-10-33(26)48-34)35(38)12-16-39(2)36(42)13-17-41(39,47)25-44-20-14-29-28-8-4-5-9-31(28)43-32(29)24-44/h3-10,18-19,21,23,27,35-36,43,45,47H,11-17,20,22,24-25H2,1-2H3
InChIKeyWEQXSHDMJCBBAF-UHFFFAOYSA-N
MW658.91 g/mol
LogP8.21
Rot. Bonds4

About 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (PubChem CID 5143561) has the molecular formula C42H46N2O3S and a molecular weight of 658.91 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
PubChem CID5143561
Molecular FormulaC42H46N2O3S
Molecular Weight658.91 g/mol
Exact Mass658.32
IUPAC Name1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4cc5ccccc5s4)=C3)C2CCC2(C)C1CCC2(O)CN1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C42H46N2O3S/c1-38-15-11-27(45)22-40(38)18-19-42(30(23-40)37(46)34-21-26-7-3-6-10-33(26)48-34)35(38)12-16-39(2)36(42)13-17-41(39,47)25-44-20-14-29-28-8-4-5-9-31(28)43-32(29)24-44/h3-10,18-19,21,23,27,35-36,43,45,47H,11-17,20,22,24-25H2,1-2H3
InChIKeyWEQXSHDMJCBBAF-UHFFFAOYSA-N
XLogP8.21
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.91
LogP ≤ 58.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone with MolForge

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Related Compounds

(3,4-Difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
CID 5143560
[5,13-Dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone
CID 5143562
[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone
CID 6667550
(3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
CID 6725157
[5,13-Dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(2-phenylphenyl)methanone
CID 3314994
[5,13-Dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone
CID 4104463
[5,13-Dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(5-methylthiophen-2-yl)methanone
CID 4104465
1-Benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
CID 4104585
Cyclohexyl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
CID 4104587
[5,13-Dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone
CID 4105228
[5,13-Dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone
CID 4322215
[5,13-Dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone
CID 4453284

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (CID 5143561) is 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is CC12CCC(O)CC13C=CC1(C(C(=O)c4cc5ccccc5s4)=C3)C2CCC2(C)C1CCC2(O)CN1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The InChIKey is WEQXSHDMJCBBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N2O3S/c1-38-15-11-27(45)22-40(38)18-19-42(30(23-40)37(46)34-21-26-7-3-6-10-33(26)48-34)35(38)12-16-39(2)36(42)13-17-41(39,47)25-44-20-14-29-28-8-4-5-9-31(28)43-32(29)24-44/h3-10,18-19,21,23,27,35-36,43,45,47H,11-17,20,22,24-25H2,1-2H3.
What are the key properties of 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone has a molecular weight of 658.91 g/mol, XLogP of 8.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is sourced from PubChem (CID 5143561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).