120692-19-5
PNEUMOCANDIN A0
Name
PNEUMOCANDIN A0
Formula
C51 H82 N8 O17
MolWeight
1079.25
1Identification
【Name】
PNEUMOCANDIN A0
【CAS】
【MDL】
MFCD00879827
【English Synonyms】
【Formula】
C51 H82 N8 O17
【MolWeight】
1079.25
【Inchi】
InChI=1S/C51H82N8O17/c1-6-25(2)19-26(3)13-11-9-7-8-10-12-14-37(66)53-32-21-35(64)47(72)57-49(74)41-42(67)27(4)23-59(41)51(76)39(34(63)22-36(52)65)55-48(73)40(44(69)43(68)29-15-17-30(61)18-16-29)56-46(71)33-20-31(62)24-58(33)50(75)38(28(5)60)54-45(32)70/h15-18,25-28,31-35,38-44,47,60-64,67-69,72H,6-14,19-24H2,1-5H3,(H2,52,65)(H,53,66)(H,54,70)(H,55,73)(H,56,71)(H,57,74)/t25?,26?,27?,28?,31?,32-,33+,34?,35?,38+,39+,40+,41+,42?,43?,44?,47?/m1/s1
【InChIKey】
InChIKey=DFQUSLQYURJBIT-VDWVOOJSSA-N
【SMILES】
CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1CC(C(NC(=O)[C@@H]2C(C(CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3CC(CN3C(=O)[C@@H](NC1=O)C(C)O)O)C(C(c4ccc(cc4)O)O)O)C(CC(=O)N)O)C)O)O)O
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:15
H bond acceptor:25
XLogP3:-3.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
PNEUMOCANDIN A0.cml
Quick Release
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