MOENOMYCIN A12

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 74M106OBAD

Structure

InChI Key SHSXEDBTKZLLOJ-SXBRZONMSA-N
Smiles O=C(NC/1=C(O)CCC1=O)[C@H]6O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2C)O[C@@H]4[C@H](O[C@@H](O[C@@H]3[C@@H](OC(=O)N)[C@@H](O)[C@H](O[C@@H]3OP(=O)(O)OC[C@@H](OC/C=C(/C)CC/C=C/C(C)(C)CCC(=C)/CC=C(/C)CC/C=C(/C)C)C(=O)O)C(=O)N)[C@H](NC(=O)C)[C@H]4O)CO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@@H](O)[C@H]6O
InChI
InChI=1S/C68H106N5O34P/c1-29(2)14-13-16-30(3)17-18-32(5)21-24-68(9,10)23-12-11-15-31(4)22-25-95-40(61(90)91)28-97-108(93,94)107-66-58(55(106-67(70)92)52(87)56(103-66)59(69)88)105-63-43(72-35(8)76)46(81)54(39(100-63)27-96-64-50(85)47(82)44(79)38(26-74)99-64)102-62-42(71-34(7)75)45(80)53(33(6)98-62)101-65-51(86)48(83)49(84)57(104-65)60(89)73-41-36(77)19-20-37(41)78/h12,14,17,22-23,33,38-40,42-58,62-66,74,77,79-87H,5,11,13,15-16,18-21,24-28H2,1-4,6-10H3,(H2,69,88)(H2,70,92)(H,71,75)(H,72,76)(H,73,89)(H,90,91)(H,93,94)/b23-12+,30-17+,31-22-/t33-,38-,39-,40-,42-,43-,44-,45-,46-,47+,48+,49-,50-,51-,52-,53-,54-,55+,56+,57+,58-,62+,63+,64-,65-,66-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C68H106N5O34P1
Molecular Weight 1567.65
AlogP 1.57
Hydrogen Bond Acceptor 32.0
Hydrogen Bond Donor 20.0
Number of Rotational Bond 37.0
Polar Surface Area 620.12
Heavy Atoms 108.0

Cross References

Resources Reference
NORMAN SUSDAT
FDA SRS 74M106OBAD
PubChem 76966771
ChemSpider 8594497.0
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