[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]-(2-phenylphenyl)methanone

C37H41N3O3S — CID 3533163

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]-(2-phenylphenyl)methanone
SMILESCC1=CCCC2(C)C(CCC2(O)CSc2ncn[nH]2)c2ccc(cc2C(=O)c2ccccc2-c2ccccc2)CC(O)CC1
InChIInChI=1S/C37H41N3O3S/c1-25-9-8-19-36(2)33(18-20-37(36,43)23-44-35-38-24-39-40-35)30-17-15-26(21-28(41)16-14-25)22-32(30)34(42)31-13-7-6-12-29(31)27-10-4-3-5-11-27/h3-7,9-13,15,17,22,24,28,33,41,43H,8,14,16,18-21,23H2,1-2H3,(H,38,39,40)
InChIKeyORIRUBWXUNAMAZ-UHFFFAOYSA-N
MW607.82 g/mol
LogP7.53
Rot. Bonds6

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]-(2-phenylphenyl)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]-(2-phenylphenyl)methanone (PubChem CID 3533163) has the molecular formula C37H41N3O3S and a molecular weight of 607.82 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]-(2-phenylphenyl)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]-(2-phenylphenyl)methanone
PubChem CID3533163
Molecular FormulaC37H41N3O3S
Molecular Weight607.82 g/mol
Exact Mass607.29
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]-(2-phenylphenyl)methanone
SMILESCC1=CCCC2(C)C(CCC2(O)CSc2ncn[nH]2)c2ccc(cc2C(=O)c2ccccc2-c2ccccc2)CC(O)CC1
InChIInChI=1S/C37H41N3O3S/c1-25-9-8-19-36(2)33(18-20-37(36,43)23-44-35-38-24-39-40-35)30-17-15-26(21-28(41)16-14-25)22-32(30)34(42)31-13-7-6-12-29(31)27-10-4-3-5-11-27/h3-7,9-13,15,17,22,24,28,33,41,43H,8,14,16,18-21,23H2,1-2H3,(H,38,39,40)
InChIKeyORIRUBWXUNAMAZ-UHFFFAOYSA-N
XLogP7.53
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.82
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 [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]-(2-phenylphenyl)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]-(2-phenylphenyl)methanone (CID 3533163) 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]-(2-phenylphenyl)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]-(2-phenylphenyl)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]-(2-phenylphenyl)methanone is CC1=CCCC2(C)C(CCC2(O)CSc2ncn[nH]2)c2ccc(cc2C(=O)c2ccccc2-c2ccccc2)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]-(2-phenylphenyl)methanone?
The InChIKey is ORIRUBWXUNAMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3O3S/c1-25-9-8-19-36(2)33(18-20-37(36,43)23-44-35-38-24-39-40-35)30-17-15-26(21-28(41)16-14-25)22-32(30)34(42)31-13-7-6-12-29(31)27-10-4-3-5-11-27/h3-7,9-13,15,17,22,24,28,33,41,43H,8,14,16,18-21,23H2,1-2H3,(H,38,39,40).
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]-(2-phenylphenyl)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]-(2-phenylphenyl)methanone has a molecular weight of 607.82 g/mol, XLogP of 7.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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]-(2-phenylphenyl)methanone is sourced from PubChem (CID 3533163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).