[(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]-[3-(trifluoromethyl)phenyl]methanone

C32H36F3N3O3S — CID 6725354

IUPAC[(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]-[3-(trifluoromethyl)phenyl]methanone
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CSc2ncn[nH]2)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)C[C@@H](O)CC1
InChIInChI=1S/C32H36F3N3O3S/c1-20-5-4-13-30(2)27(12-14-31(30,41)18-42-29-36-19-37-38-29)25-11-9-21(15-24(39)10-8-20)16-26(25)28(40)22-6-3-7-23(17-22)32(33,34)35/h3,5-7,9,11,16-17,19,24,27,39,41H,4,8,10,12-15,18H2,1-2H3,(H,36,37,38)/t24-,27-,30-,31+/m0/s1
InChIKeyUADFMCFYQTVLHU-ARQTZUQLSA-N
MW599.72 g/mol
LogP6.89
Rot. Bonds5

About [(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]-[3-(trifluoromethyl)phenyl]methanone

[(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]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 6725354) has the molecular formula C32H36F3N3O3S and a molecular weight of 599.72 g/mol. Its IUPAC name is [(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]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(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]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID6725354
Molecular FormulaC32H36F3N3O3S
Molecular Weight599.72 g/mol
Exact Mass599.24
IUPAC Name[(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]-[3-(trifluoromethyl)phenyl]methanone
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CSc2ncn[nH]2)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)C[C@@H](O)CC1
InChIInChI=1S/C32H36F3N3O3S/c1-20-5-4-13-30(2)27(12-14-31(30,41)18-42-29-36-19-37-38-29)25-11-9-21(15-24(39)10-8-20)16-26(25)28(40)22-6-3-7-23(17-22)32(33,34)35/h3,5-7,9,11,16-17,19,24,27,39,41H,4,8,10,12-15,18H2,1-2H3,(H,36,37,38)/t24-,27-,30-,31+/m0/s1
InChIKeyUADFMCFYQTVLHU-ARQTZUQLSA-N
XLogP6.89
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.72
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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]-[3-(trifluoromethyl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(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]-[3-(trifluoromethyl)phenyl]methanone (CID 6725354) is [(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]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(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]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(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]-[3-(trifluoromethyl)phenyl]methanone is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CSc2ncn[nH]2)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)C[C@@H](O)CC1.
What is the InChIKey of [(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]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is UADFMCFYQTVLHU-ARQTZUQLSA-N. The full InChI is InChI=1S/C32H36F3N3O3S/c1-20-5-4-13-30(2)27(12-14-31(30,41)18-42-29-36-19-37-38-29)25-11-9-21(15-24(39)10-8-20)16-26(25)28(40)22-6-3-7-23(17-22)32(33,34)35/h3,5-7,9,11,16-17,19,24,27,39,41H,4,8,10,12-15,18H2,1-2H3,(H,36,37,38)/t24-,27-,30-,31+/m0/s1.
What are the key properties of [(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]-[3-(trifluoromethyl)phenyl]methanone?
[(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]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 599.72 g/mol, XLogP of 6.89, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 6725354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).