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Pneumocandin B0

CAT: 0024-sc-362036Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-362036Size:2 mg
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CAS Number
135575-42-7

Chemical Information

Pneumocandin B(0)

pneumocandin B0 has been reported in Glarea lozoyensis with data available.

CAS Number135575-42-7
PubChem CID16119739
IUPAC Name(10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
Molecular FormulaC50H80N8O17
Molecular Weight1065.2
XLogP0.5
Topological Polar Surface Area411
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count17
Rotatable Bond Count20
Heavy Atom Count75
Formal Charge0
Complexity1930
SMILES
CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CC(=O)N)O)O)O)O
InChI
InChI=1S/C50H80N8O17/c1-5-25(2)20-26(3)12-10-8-6-7-9-11-13-37(66)52-31-22-35(64)46(71)56-48(73)41-33(62)18-19-57(41)50(75)39(34(63)23-36(51)65)54-47(72)40(43(68)42(67)28-14-16-29(60)17-15-28)55-45(70)32-21-30(61)24-58(32)49(74)38(27(4)59)53-44(31)69/h14-17,25-27,30-35,38-43,46,59-64,67-68,71H,5-13,18-24H2,1-4H3,(H2,51,65)(H,52,66)(H,53,69)(H,54,72)(H,55,70)(H,56,73)/t25-,26+,27+,30+,31-,32-,33-,34+,35+,38-,39-,40-,41-,42-,43-,46+/m0/s1
InChIKey
DQXPFAADCTZLNL-FXDJFZINSA-N
Chemical Structure
2D Structure
2D structure of Pneumocandin B(0)
CAS: 135575-42-7
CID: 16119739
Formula: C50H80N8O17
MW: 1065.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1065.2
XLogP30.5
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count17
Rotatable Bond Count20
Exact Mass1064.56414311
Monoisotopic Mass1064.56414311
Topological Polar Surface Area411 Ų
Heavy Atom Count75
Formal Charge0
Complexity1930
Isotope Atom Count0
Defined Atom Stereocenter Count16
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
HY-N14464Pneumocandin A1
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HY-N14990Pneumocandin C0
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HY-N14467Pneumocandin A4
HY-N14465Pneumocandin A2
TN11327-01Pneumocandin A3
AR-P32038-01Pneumocandin A0

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