162808-62-0
CASPOFUNGIN
Name
CASPOFUNGIN
Formula
C53 H89 N9 O15
MolWeight
1092.33
1Identification
【Name】
CASPOFUNGIN
【CAS】
【MDL】
MFCD09837756
【English Synonyms】
【Formula】
C53 H89 N9 O15
【MolWeight】
1092.33
【Inchi】
InChI=1S/C53H89N9O15/c1-5-29(2)24-30(3)12-10-8-6-7-9-11-13-35(65)25-33-26-40(69)47(56-22-21-55)60-51(75)44-39(68)19-23-61(44)53(77)42(38(67)18-20-54)58-50(74)43(46(71)45(70)32-14-16-34(64)17-15-32)59-49(73)37-27-36(66)28-62(37)52(76)41(31(4)63)57-48(33)72/h14-17,29-31,33,36-47,56,63-64,66-71H,5-13,18-28,54-55H2,1-4H3,(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t29?,30?,31-,33?,36-,37+,38-,39+,40-,41+,42+,43+,44+,45+,46+,47-/m1/s1
【InChIKey】
InChIKey=YYVNXPANLUFPHU-ALIAMPEKSA-N
【SMILES】
CCC(C)CC(C)CCCCCCCCC(=O)CC1C[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](c4ccc(cc4)O)O)O)[C@@H](CCN)O)O)NCCN)O
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:15
H bond acceptor:24
XLogP3:-2.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
CASPOFUNGIN.cml
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