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(16S,17S,18R,20R,22R,24S,26S,28R,30R,32R,35S,36S)-36-[(2S)-butan-2-yl]-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one

HCID 189129
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Basic information

CAS
51141-40-3
Standard SMILES
CC[C@H](C)[C@@H]1OC(=O)C=CC=CC=CC=CC=CC=CC[C@H](O)[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C=C[C@@H]1C
InChIKey
VRTOYGUQNUQDJB-DJPQEBQDSA-N
Molecular formula
C41H66O11
Average molar mass
735 g/mol
Monoisotopic mass
734.46051292

Names & identifiers

Preferred name
(16S,17S,18R,20R,22R,24S,26S,28R,30R,32R,35S,36S)-36-[(2S)-butan-2-yl]-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one
IUPAC
(16S,17S,18R,20R,22R,24S,26S,28R,30R,32R,35S,36S)-36-[(2S)-butan-2-yl]-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one
English name
Dermostatin B
Molecular formula
C41H66O11
Molecular weight
734.96

Names & synonyms

DTXSID50965418(16S,17S,18R,20R,22R,24S,26S,28R,30R,32R,35S,36S)-36-[(2S)-butan-2-yl]-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one36-(Butan-2-yl)-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-oneDermostatin B(15S,16S,17R,19R,21R,23S,25S,27R,29R,31R,34S,35S,36S)-37-Methyldermostatin AOxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one, 16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-36-[(1S)-1-methylpropyl]-, (3E,5E,7E,9E,11E,13E,16S,17S,18R,20R,22R,24S,26S,28R,30R,32R,33E,35S,36S)-

Database identifiers

CAS
51141-40-3
PubChem CID
189129
DTXSID
DTXSID50965418

Properties

Computed structural properties

XLogP
5.3
Topological polar surface area
208 Ų
Hydrogen bond donors
9
Hydrogen bond acceptors
11
Rotatable bonds
2
Heavy atoms
52
Formal charge
0
Complexity
1,180

Physicochemical properties

Boiling point
958.2 · 958.2±65.0 °C(Predicted)
Density
1.112 · 1.112±0.06 g/cm3(Predicted)
pka
14.07 · 14.07±0.70(Predicted)
FDA UNII
696 R07F0SQ · 696R07F0SQ

Chemistry & industry

Applications

UsesDermostatin B is a polyene antibiotic with antifungal activity that can be used in the study of fungal infections[1].

Suppliers2 total

TargetMol 中国(陶术生物)400-821-0310 15002144251 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]

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Compound notes

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