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[(2R,3S,6S,7R,8E,11S,12Z,14E)-2,5,6-trimethoxy-3,7,9,11,15-pentamethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate

HCID 6436263
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Basic information

CAS
73341-72-7
Standard SMILES
COC1C[C@H](C)[C@@H](OC)C2=CC(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](C)C(OC(N)=O)/C(C)=C/[C@@H](C)[C@@H]1OC)C2=O
InChIKey
PLTGBUPHJAKFMA-HXUNTIRESA-N
Molecular formula
C30H42N2O8
Average molar mass
558.7 g/mol
Monoisotopic mass
558.2941163

Names & identifiers

Preferred name
[(2R,3S,6S,7R,8E,11S,12Z,14E)-2,5,6-trimethoxy-3,7,9,11,15-pentamethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate
IUPAC
[(4E,6Z,8S,10E,12R,13S,16S,17R)-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
English name
macbecin I
Molecular formula
C30H42N2O8
Molecular weight
558.67

Names & synonyms

NSC 330499NSC330499C-14919 E-1UNII-GB3Z258LF8SCHEMBL443301Geldanamycin, 6,17-didemethoxy-15-methoxy-6-methyl-11-O-methyl-, (15R)-[(2R,3S,6S,7R,8E,11S,12Z,14E)-2,5,6-trimethoxy-3,7,9,11,15-pentamethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate(6S,15R)-6,17-Didemethoxy-15-methoxy-6-methyl-11-O- methyl, geldanamycinMacbecinmacbecin I(15R)-6,17-Didemethoxy-15-methoxy-6-methyl-11-O-methyl-geldanamycin(6S,15R)-6,17-Didemethoxy-15-methoxy-6-methyl-11-O-methylgeldanamycin

Database identifiers

CAS
73341-72-7
PubChem CID
6436263

Properties

Computed structural properties

XLogP
2.7
Topological polar surface area
143 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
8
Rotatable bonds
5
Heavy atoms
40
Formal charge
0
Complexity
1,130

Physicochemical properties

Melting point
205 · 205-206 °C(Solv: ethanol (64-17-5); water (7732-18-5))
Boiling point
736.2 · 736.2±60.0 °C(Predicted)
Density
1.17 · 1.17±0.1 g/cm3(Predicted)
storage temp.
-20 °C · Desiccate at -20°C
solubility
10 mM · Soluble in DMSO > 10 mM
form
Powder
pka
8.62 · 8.62±0.70(Predicted)
EWG's Food Scores
1 · 1
FDA UNII
3 Z258LF8 · GB3Z258LF8

Chemistry & industry

Applications

UsesMacbecin I is an ansamycin antibiotic inhibitor of Hsp90 activity.

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