[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]-(5-methylthiophen-2-yl)methanone

C30H37N3O3S2 — CID 4516533

IUPAC[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]-(5-methylthiophen-2-yl)methanone
SMILESCC1=CCCC2(C)C(CCC2(O)CSc2ncn[nH]2)c2ccc(cc2C(=O)c2ccc(C)s2)CC(O)CC1
InChIInChI=1S/C30H37N3O3S2/c1-19-5-4-13-29(3)25(12-14-30(29,36)17-37-28-31-18-32-33-28)23-10-8-21(15-22(34)9-6-19)16-24(23)27(35)26-11-7-20(2)38-26/h5,7-8,10-11,16,18,22,25,34,36H,4,6,9,12-15,17H2,1-3H3,(H,31,32,33)
InChIKeySOEZGLHGROSCAP-UHFFFAOYSA-N
MW551.78 g/mol
LogP6.24
Rot. Bonds5

About [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]-(5-methylthiophen-2-yl)methanone

[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]-(5-methylthiophen-2-yl)methanone (PubChem CID 4516533) has the molecular formula C30H37N3O3S2 and a molecular weight of 551.78 g/mol. Its IUPAC name is [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]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[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]-(5-methylthiophen-2-yl)methanone
PubChem CID4516533
Molecular FormulaC30H37N3O3S2
Molecular Weight551.78 g/mol
Exact Mass551.23
IUPAC Name[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]-(5-methylthiophen-2-yl)methanone
SMILESCC1=CCCC2(C)C(CCC2(O)CSc2ncn[nH]2)c2ccc(cc2C(=O)c2ccc(C)s2)CC(O)CC1
InChIInChI=1S/C30H37N3O3S2/c1-19-5-4-13-29(3)25(12-14-30(29,36)17-37-28-31-18-32-33-28)23-10-8-21(15-22(34)9-6-19)16-24(23)27(35)26-11-7-20(2)38-26/h5,7-8,10-11,16,18,22,25,34,36H,4,6,9,12-15,17H2,1-3H3,(H,31,32,33)
InChIKeySOEZGLHGROSCAP-UHFFFAOYSA-N
XLogP6.24
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.78
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [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]-(5-methylthiophen-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [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]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [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]-(5-methylthiophen-2-yl)methanone (CID 4516533) is [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]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [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]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [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]-(5-methylthiophen-2-yl)methanone is CC1=CCCC2(C)C(CCC2(O)CSc2ncn[nH]2)c2ccc(cc2C(=O)c2ccc(C)s2)CC(O)CC1.
What is the InChIKey of [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]-(5-methylthiophen-2-yl)methanone?
The InChIKey is SOEZGLHGROSCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3S2/c1-19-5-4-13-29(3)25(12-14-30(29,36)17-37-28-31-18-32-33-28)23-10-8-21(15-22(34)9-6-19)16-24(23)27(35)26-11-7-20(2)38-26/h5,7-8,10-11,16,18,22,25,34,36H,4,6,9,12-15,17H2,1-3H3,(H,31,32,33).
What are the key properties of [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]-(5-methylthiophen-2-yl)methanone?
[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]-(5-methylthiophen-2-yl)methanone has a molecular weight of 551.78 g/mol, XLogP of 6.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 4516533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).