(3,4-difluorophenyl)-[(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

C31H35F2N3O3S — CID 6725351

IUPAC(3,4-difluorophenyl)-[(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)c2ccc(F)c(F)c2)C[C@@H](O)CC1
InChIInChI=1S/C31H35F2N3O3S/c1-19-4-3-12-30(2)25(11-13-31(30,39)17-40-29-34-18-35-36-29)23-9-6-20(14-22(37)8-5-19)15-24(23)28(38)21-7-10-26(32)27(33)16-21/h4,6-7,9-10,15-16,18,22,25,37,39H,3,5,8,11-14,17H2,1-2H3,(H,34,35,36)/t22-,25-,30-,31+/m0/s1
InChIKeyVZZCUDKLUJAANT-USWVPUSVSA-N
MW567.70 g/mol
LogP6.14
Rot. Bonds5

About (3,4-difluorophenyl)-[(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

(3,4-difluorophenyl)-[(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 6725351) has the molecular formula C31H35F2N3O3S and a molecular weight of 567.70 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[(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 Name(3,4-difluorophenyl)-[(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 CID6725351
Molecular FormulaC31H35F2N3O3S
Molecular Weight567.70 g/mol
Exact Mass567.24
IUPAC Name(3,4-difluorophenyl)-[(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)c2ccc(F)c(F)c2)C[C@@H](O)CC1
InChIInChI=1S/C31H35F2N3O3S/c1-19-4-3-12-30(2)25(11-13-31(30,39)17-40-29-34-18-35-36-29)23-9-6-20(14-22(37)8-5-19)15-24(23)28(38)21-7-10-26(32)27(33)16-21/h4,6-7,9-10,15-16,18,22,25,37,39H,3,5,8,11-14,17H2,1-2H3,(H,34,35,36)/t22-,25-,30-,31+/m0/s1
InChIKeyVZZCUDKLUJAANT-USWVPUSVSA-N
XLogP6.14
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.70
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3,4-difluorophenyl)-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[(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 (3,4-difluorophenyl)-[(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 6725351) is (3,4-difluorophenyl)-[(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 (3,4-difluorophenyl)-[(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 (3,4-difluorophenyl)-[(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)c2ccc(F)c(F)c2)C[C@@H](O)CC1.
What is the InChIKey of (3,4-difluorophenyl)-[(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 VZZCUDKLUJAANT-USWVPUSVSA-N. The full InChI is InChI=1S/C31H35F2N3O3S/c1-19-4-3-12-30(2)25(11-13-31(30,39)17-40-29-34-18-35-36-29)23-9-6-20(14-22(37)8-5-19)15-24(23)28(38)21-7-10-26(32)27(33)16-21/h4,6-7,9-10,15-16,18,22,25,37,39H,3,5,8,11-14,17H2,1-2H3,(H,34,35,36)/t22-,25-,30-,31+/m0/s1.
What are the key properties of (3,4-difluorophenyl)-[(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?
(3,4-difluorophenyl)-[(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 567.70 g/mol, XLogP of 6.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[(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 6725351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).