[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]-phenylmethanone

C31H37N3O3S — CID 4999229

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]-phenylmethanone
SMILESCC1=CCCC2(C)C(CCC2(O)CSc2ncn[nH]2)c2ccc(cc2C(=O)c2ccccc2)CC(O)CC1
InChIInChI=1S/C31H37N3O3S/c1-21-7-6-15-30(2)27(14-16-31(30,37)19-38-29-32-20-33-34-29)25-13-11-22(17-24(35)12-10-21)18-26(25)28(36)23-8-4-3-5-9-23/h3-5,7-9,11,13,18,20,24,27,35,37H,6,10,12,14-17,19H2,1-2H3,(H,32,33,34)
InChIKeyLTVQIVXATNLGKF-UHFFFAOYSA-N
MW531.72 g/mol
LogP5.87
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]-phenylmethanone

[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]-phenylmethanone (PubChem CID 4999229) has the molecular formula C31H37N3O3S and a molecular weight of 531.72 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]-phenylmethanone.

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]-phenylmethanone
PubChem CID4999229
Molecular FormulaC31H37N3O3S
Molecular Weight531.72 g/mol
Exact Mass531.26
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]-phenylmethanone
SMILESCC1=CCCC2(C)C(CCC2(O)CSc2ncn[nH]2)c2ccc(cc2C(=O)c2ccccc2)CC(O)CC1
InChIInChI=1S/C31H37N3O3S/c1-21-7-6-15-30(2)27(14-16-31(30,37)19-38-29-32-20-33-34-29)25-13-11-22(17-24(35)12-10-21)18-26(25)28(36)23-8-4-3-5-9-23/h3-5,7-9,11,13,18,20,24,27,35,37H,6,10,12,14-17,19H2,1-2H3,(H,32,33,34)
InChIKeyLTVQIVXATNLGKF-UHFFFAOYSA-N
XLogP5.87
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.72
LogP ≤ 55.87
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]-phenylmethanone?
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]-phenylmethanone (CID 4999229) 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]-phenylmethanone.
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]-phenylmethanone?
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]-phenylmethanone is CC1=CCCC2(C)C(CCC2(O)CSc2ncn[nH]2)c2ccc(cc2C(=O)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]-phenylmethanone?
The InChIKey is LTVQIVXATNLGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3S/c1-21-7-6-15-30(2)27(14-16-31(30,37)19-38-29-32-20-33-34-29)25-13-11-22(17-24(35)12-10-21)18-26(25)28(36)23-8-4-3-5-9-23/h3-5,7-9,11,13,18,20,24,27,35,37H,6,10,12,14-17,19H2,1-2H3,(H,32,33,34).
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]-phenylmethanone?
[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]-phenylmethanone has a molecular weight of 531.72 g/mol, XLogP of 5.87, 5 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]-phenylmethanone is sourced from PubChem (CID 4999229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).