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

C38H39NO3S3 — CID 5058767

IUPAC[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(1-benzothiophen-2-yl)methanone
SMILESCC1=CCCC2(C)C(CCC2(O)CSc2nc3ccccc3s2)c2ccc(cc2C(=O)c2cc3ccccc3s2)CC(O)CC1
InChIInChI=1S/C38H39NO3S3/c1-24-8-7-18-37(2)30(17-19-38(37,42)23-43-36-39-31-10-4-6-12-33(31)45-36)28-16-14-25(20-27(40)15-13-24)21-29(28)35(41)34-22-26-9-3-5-11-32(26)44-34/h3-6,8-12,14,16,21-22,27,30,40,42H,7,13,15,17-20,23H2,1-2H3
InChIKeyQJPWUOCXPYZEFI-UHFFFAOYSA-N
MW653.94 g/mol
LogP9.57
Rot. Bonds5

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

[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(1-benzothiophen-2-yl)methanone (PubChem CID 5058767) has the molecular formula C38H39NO3S3 and a molecular weight of 653.94 g/mol. Its IUPAC name is [5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(1-benzothiophen-2-yl)methanone
PubChem CID5058767
Molecular FormulaC38H39NO3S3
Molecular Weight653.94 g/mol
Exact Mass653.21
IUPAC Name[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(1-benzothiophen-2-yl)methanone
SMILESCC1=CCCC2(C)C(CCC2(O)CSc2nc3ccccc3s2)c2ccc(cc2C(=O)c2cc3ccccc3s2)CC(O)CC1
InChIInChI=1S/C38H39NO3S3/c1-24-8-7-18-37(2)30(17-19-38(37,42)23-43-36-39-31-10-4-6-12-33(31)45-36)28-16-14-25(20-27(40)15-13-24)21-29(28)35(41)34-22-26-9-3-5-11-32(26)44-34/h3-6,8-12,14,16,21-22,27,30,40,42H,7,13,15,17-20,23H2,1-2H3
InChIKeyQJPWUOCXPYZEFI-UHFFFAOYSA-N
XLogP9.57
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.94
LogP ≤ 59.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(1-benzothiophen-2-yl)methanone with MolForge

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Related Compounds

[(2S,5S,6S,13S)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(1-benzothiophen-2-yl)methanone
CID 6725374
[(2S,5S,6S,13S)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone
CID 6725378
1-benzothiophen-2-yl-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
CID 6725353
1-benzothiophen-2-yl-[(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
CID 6725516
ethyl N-(1-adamantylmethyl)-N-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]carbamate
CID 3699973
8-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 6725540
1-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-phenylurea
CID 4085992
N-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide
CID 4056725
(1S,4R)-N-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-benzyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6727956
N-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-benzyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 3634485
1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
CID 3352063
[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
CID 4060824

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(1-benzothiophen-2-yl)methanone?
The IUPAC name of [5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(1-benzothiophen-2-yl)methanone (CID 5058767) is [5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(1-benzothiophen-2-yl)methanone?
The canonical SMILES for [5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(1-benzothiophen-2-yl)methanone is CC1=CCCC2(C)C(CCC2(O)CSc2nc3ccccc3s2)c2ccc(cc2C(=O)c2cc3ccccc3s2)CC(O)CC1.
What is the InChIKey of [5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(1-benzothiophen-2-yl)methanone?
The InChIKey is QJPWUOCXPYZEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39NO3S3/c1-24-8-7-18-37(2)30(17-19-38(37,42)23-43-36-39-31-10-4-6-12-33(31)45-36)28-16-14-25(20-27(40)15-13-24)21-29(28)35(41)34-22-26-9-3-5-11-32(26)44-34/h3-6,8-12,14,16,21-22,27,30,40,42H,7,13,15,17-20,23H2,1-2H3.
What are the key properties of [5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(1-benzothiophen-2-yl)methanone?
[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(1-benzothiophen-2-yl)methanone has a molecular weight of 653.94 g/mol, XLogP of 9.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 5058767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).