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

C33H37N3O3S2 — CID 6725353

IUPAC1-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
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CSc2ncn[nH]2)c2ccc(cc2C(=O)c2cc3ccccc3s2)C[C@@H](O)CC1
InChIInChI=1S/C33H37N3O3S2/c1-21-6-5-14-32(2)27(13-15-33(32,39)19-40-31-34-20-35-36-31)25-12-10-22(16-24(37)11-9-21)17-26(25)30(38)29-18-23-7-3-4-8-28(23)41-29/h3-4,6-8,10,12,17-18,20,24,27,37,39H,5,9,11,13-16,19H2,1-2H3,(H,34,35,36)/t24-,27-,32-,33+/m0/s1
InChIKeyBAAUMKOEYCYDNV-BMQXEJLFSA-N
MW587.81 g/mol
LogP7.08
Rot. Bonds5

About 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

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 (PubChem CID 6725353) has the molecular formula C33H37N3O3S2 and a molecular weight of 587.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID6725353
Molecular FormulaC33H37N3O3S2
Molecular Weight587.81 g/mol
Exact Mass587.23
IUPAC Name1-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
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CSc2ncn[nH]2)c2ccc(cc2C(=O)c2cc3ccccc3s2)C[C@@H](O)CC1
InChIInChI=1S/C33H37N3O3S2/c1-21-6-5-14-32(2)27(13-15-33(32,39)19-40-31-34-20-35-36-31)25-12-10-22(16-24(37)11-9-21)17-26(25)30(38)29-18-23-7-3-4-8-28(23)41-29/h3-4,6-8,10,12,17-18,20,24,27,37,39H,5,9,11,13-16,19H2,1-2H3,(H,34,35,36)/t24-,27-,32-,33+/m0/s1
InChIKeyBAAUMKOEYCYDNV-BMQXEJLFSA-N
XLogP7.08
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.81
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CSc2ncn[nH]2)c2ccc(cc2C(=O)c2cc3ccccc3s2)C[C@@H](O)CC1.
What is the InChIKey of 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?
The InChIKey is BAAUMKOEYCYDNV-BMQXEJLFSA-N. The full InChI is InChI=1S/C33H37N3O3S2/c1-21-6-5-14-32(2)27(13-15-33(32,39)19-40-31-34-20-35-36-31)25-12-10-22(16-24(37)11-9-21)17-26(25)30(38)29-18-23-7-3-4-8-28(23)41-29/h3-4,6-8,10,12,17-18,20,24,27,37,39H,5,9,11,13-16,19H2,1-2H3,(H,34,35,36)/t24-,27-,32-,33+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 587.81 g/mol, XLogP of 7.08, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6725353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).