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7,20-Dithia-4,21-diazatricyclo(14.3.1.16,9)heneicosa-6(21),8,10,12-tetraene-1-acetic acid, alpha,15,17-trihydroxy-alpha,5,17-trimethyl-3,14-dioxo-, methyl ester, (1R-(1R*(S*),5R*,10Z,12E,15S*,16S*,17R*))-

HCID 6440328
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Basic information

CAS
190774-62-0
Standard SMILES
COC(=O)[C@](C)(O)[C@]12CC[C@@](C)(O)[C@@H](S1)[C@@H](O)C(=O)/C=C/C=C\c1csc(n1)[C@@H](C)NC(=O)C2
InChIKey
YXLDPFSNJISUHI-MMEOVKSWSA-N
Molecular formula
C23H30N2O7S2
Average molar mass
510.6 g/mol
Monoisotopic mass
510.14944365

Names & identifiers

Preferred name
7,20-Dithia-4,21-diazatricyclo(14.3.1.16,9)heneicosa-6(21),8,10,12-tetraene-1-acetic acid, alpha,15,17-trihydroxy-alpha,5,17-trimethyl-3,14-dioxo-, methyl ester, (1R-(1R*(S*),5R*,10Z,12E,15S*,16S*,17R*))-
IUPAC
methyl (2S)-2-[(1R,5R,10Z,12E,15S,16S,17R)-15,17-dihydroxy-5,17-dimethyl-3,14-dioxo-7,20-dithia-4,21-diazatricyclo[14.3.1.16,9]henicosa-6(21),8,10,12-tetraen-1-yl]-2-hydroxypropanoate

Names & synonyms

190774-62-07,20-Dithia-4,21-diazatricyclo(14.3.1.16,9)heneicosa-6(21),8,10,12-tetraene-1-acetic acid, alpha,15,17-trihydroxy-alpha,5,17-trimethyl-3,14-dioxo-, methyl ester, (1R-(1R*(S*),5R*,10Z,12E,15S*,16S*,17R*))-

Database identifiers

CAS
190774-62-0
PubChem CID
6440328

Properties

Computed structural properties

XLogP
0.8
Topological polar surface area
200 Ų
Hydrogen bond donors
4
Hydrogen bond acceptors
10
Rotatable bonds
3
Heavy atoms
34
Formal charge
0
Complexity
883

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