(10R,11R,12S,13R,17S)-12,13-dihydroxy-17-methyl-9-thia-1,15-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-2,16-dione

C15H16N2O4S — CID 127032585

IUPAC(10R,11R,12S,13R,17S)-12,13-dihydroxy-17-methyl-9-thia-1,15-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-2,16-dione
SMILESC[C@H]1C(=O)N2C[C@@H](O)[C@@H](O)[C@@H]2[C@H]2Sc3ccccc3C(=O)N21
InChIInChI=1S/C15H16N2O4S/c1-7-13(20)16-6-9(18)12(19)11(16)15-17(7)14(21)8-4-2-3-5-10(8)22-15/h2-5,7,9,11-12,15,18-19H,6H2,1H3/t7-,9+,11+,12+,15+/m0/s1
InChIKeyGOWJZKFOGIEYQM-IHWYNZOXSA-N
MW320.37 g/mol
LogP-0.10
Rot. Bonds

About (10R,11R,12S,13R,17S)-12,13-dihydroxy-17-methyl-9-thia-1,15-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-2,16-dione

(10R,11R,12S,13R,17S)-12,13-dihydroxy-17-methyl-9-thia-1,15-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-2,16-dione (PubChem CID 127032585) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is (10R,11R,12S,13R,17S)-12,13-dihydroxy-17-methyl-9-thia-1,15-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-2,16-dione.

Molecular Properties

Compound Name(10R,11R,12S,13R,17S)-12,13-dihydroxy-17-methyl-9-thia-1,15-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-2,16-dione
PubChem CID127032585
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name(10R,11R,12S,13R,17S)-12,13-dihydroxy-17-methyl-9-thia-1,15-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-2,16-dione
SMILESC[C@H]1C(=O)N2C[C@@H](O)[C@@H](O)[C@@H]2[C@H]2Sc3ccccc3C(=O)N21
InChIInChI=1S/C15H16N2O4S/c1-7-13(20)16-6-9(18)12(19)11(16)15-17(7)14(21)8-4-2-3-5-10(8)22-15/h2-5,7,9,11-12,15,18-19H,6H2,1H3/t7-,9+,11+,12+,15+/m0/s1
InChIKeyGOWJZKFOGIEYQM-IHWYNZOXSA-N
XLogP-0.10
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (10R,11R,12S,13R,17S)-12,13-dihydroxy-17-methyl-9-thia-1,15-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-2,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,11R,12S,13R,17S)-12,13-dihydroxy-17-methyl-9-thia-1,15-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-2,16-dione?
The IUPAC name of (10R,11R,12S,13R,17S)-12,13-dihydroxy-17-methyl-9-thia-1,15-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-2,16-dione (CID 127032585) is (10R,11R,12S,13R,17S)-12,13-dihydroxy-17-methyl-9-thia-1,15-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-2,16-dione.
What is the SMILES notation for (10R,11R,12S,13R,17S)-12,13-dihydroxy-17-methyl-9-thia-1,15-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-2,16-dione?
The canonical SMILES for (10R,11R,12S,13R,17S)-12,13-dihydroxy-17-methyl-9-thia-1,15-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-2,16-dione is C[C@H]1C(=O)N2C[C@@H](O)[C@@H](O)[C@@H]2[C@H]2Sc3ccccc3C(=O)N21.
What is the InChIKey of (10R,11R,12S,13R,17S)-12,13-dihydroxy-17-methyl-9-thia-1,15-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-2,16-dione?
The InChIKey is GOWJZKFOGIEYQM-IHWYNZOXSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-7-13(20)16-6-9(18)12(19)11(16)15-17(7)14(21)8-4-2-3-5-10(8)22-15/h2-5,7,9,11-12,15,18-19H,6H2,1H3/t7-,9+,11+,12+,15+/m0/s1.
What are the key properties of (10R,11R,12S,13R,17S)-12,13-dihydroxy-17-methyl-9-thia-1,15-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-2,16-dione?
(10R,11R,12S,13R,17S)-12,13-dihydroxy-17-methyl-9-thia-1,15-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-2,16-dione has a molecular weight of 320.37 g/mol, XLogP of -0.10, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11R,12S,13R,17S)-12,13-dihydroxy-17-methyl-9-thia-1,15-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-2,16-dione is sourced from PubChem (CID 127032585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).