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21150-23-2 molecular structure
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2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-8,22-dihydroxy-13-[(2R,3S)-3-hydroxybutan-2-yl]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide

ChemBase ID: 127526
Molecular Formular: C39H54N10O13S
Molecular Mass: 902.97026
Monoisotopic Mass: 902.35925284
SMILES and InChIs

SMILES:
CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H]2CS(=O)c3c(c4ccc(cc4[nH]3)O)C[C@@H](C(=O)NCC(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC2=O)CC(=O)N)O)[C@@H](C)[C@H](C)O
Canonical SMILES:
CC[C@@H]([C@@H]1NC(=O)CNC(=O)[C@H]2NC(=O)[C@@H](NC(=O)[C@H]3N(C(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC1=O)CS(=O)c1c(C2)c2ccc(cc2[nH]1)O)CC(=O)N)C[C@@H](C3)O)[C@H]([C@@H](O)C)C)C
InChI:
InChI=1S/C39H54N10O13S/c1-5-16(2)31-36(59)42-12-29(54)43-26-15-63(62)38-22(21-7-6-19(51)8-23(21)46-38)10-24(33(56)41-13-30(55)47-31)44-37(60)32(17(3)18(4)50)48-35(58)27-9-20(52)14-49(27)39(61)25(11-28(40)53)45-34(26)57/h6-8,16-18,20,24-27,31-32,46,50-52H,5,9-15H2,1-4H3,(H2,40,53)(H,41,56)(H,42,59)(H,43,54)(H,44,60)(H,45,57)(H,47,55)(H,48,58)/t16-,17-,18-,20+,24-,25-,26-,27-,31-,32-,63?/m0/s1
InChIKey:
WVHGJJRMKGDTEC-ZUROAWGWSA-N

Cite this record

CBID:127526 http://www.chembase.cn/molecule-127526.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-8,22-dihydroxy-13-[(2R,3S)-3-hydroxybutan-2-yl]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide
IUPAC Traditional name
gamma-amanitin
Synonyms
Gamma-Amanitin
CAS Number
21150-23-2
PubChem SID
162221845
PubChem CID
26116
57472988
Chemspider ID
26234940
Wikipedia Title
Gamma-Amanitin

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.378368  H Acceptors 13 
H Donor 12  LogD (pH = 5.5) -6.614425 
LogD (pH = 7.4) -6.6187596  Log P -6.61437 
Molar Refractivity 219.7632 cm3 Polarizability 87.12302 Å3
Polar Surface Area 360.65 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

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PATENTS

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