TEICHOMYCIN A2 FACTOR 4

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50872355

Structure

InChI Key KSPOYQQCANXEDC-CKUVJKMYSA-N
Smiles CCC(C)CCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1Oc2c3cc4cc2Oc5ccc(cc5Cl)[C@H]([C@H]6C(=O)N[C@H](c7cc(cc(c7-c8cc(ccc8O)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]9c1cc(cc(c1)Oc1cc(ccc1O)[C@@H](C(=O)N[C@H](Cc1ccc(c(c1)Cl)O3)C(=O)N9)N)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)CO)O)O
InChI
InChI=1S/C89H99Cl2N9O33/c1-4-34(2)9-7-5-6-8-10-61(109)95-69-75(114)72(111)59(32-102)130-88(69)133-79-56-26-41-27-57(79)127-53-18-14-39(24-48(53)91)78(132-87-68(93-35(3)104)74(113)71(110)58(31-101)129-87)70-85(122)99-67(86(123)124)46-29-43(106)30-55(128-89-77(116)76(115)73(112)60(33-103)131-89)62(46)45-23-38(13-15-50(45)107)64(82(119)100-70)97-84(121)66(41)98-83(120)65-40-21-42(105)28-44(22-40)125-54-25-37(12-16-51(54)108)63(92)81(118)94-49(80(117)96-65)20-36-11-17-52(126-56)47(90)19-36/h11-19,21-30,34,49,58-60,63-78,87-89,101-103,105-108,110-116H,4-10,20,31-33,92H2,1-3H3,(H,93,104)(H,94,118)(H,95,109)(H,96,117)(H,97,121)(H,98,120)(H,99,122)(H,100,119)(H,123,124)/t34?,49-,58-,59-,60-,63+,64-,65+,66-,67-,68-,69-,70+,71-,72-,73-,74-,75-,76+,77+,78-,87+,88+,89+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C89H99Cl2N9O33
Molecular Weight 1891.57
AlogP 8.13
Hydrogen Bond Acceptor 33.0
Hydrogen Bond Donor 24.0
Number of Rotational Bond 20.0
Polar Surface Area 690.33
Heavy Atoms 133.0

Cross References

Resources Reference
CAS NUMBER 91032-37-0
NORMAN SUSDAT
PubChem 16134399
ChemSpider 16736196.0
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