MOENOMYCIN C3

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

Structure

InChI Key DFQZWYLZYYMFBA-LFGINJAFSA-N
Smiles C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@]([C@H](O[C@@H]2OP(=O)(O)OC[C@H](C(=O)O)OC/C=C(/C)CC/C=C/C(C)(C)CCC(=C)C/C=C(C)/CCC=C(C)C)C(=O)N)(C)O)OC(=O)N)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)NC5=C(CCC5=O)O)O)O)O)O)NC(=O)C
InChI
InChI=1S/C63H98N5O28P/c1-29(2)16-15-18-30(3)19-20-32(5)23-26-62(10,11)25-14-13-17-31(4)24-27-86-39(56(80)81)28-87-97(84,85)96-60-51(52(95-61(65)82)63(12,83)53(94-60)54(64)78)93-58-42(67-36(9)70)43(73)48(33(6)89-58)90-57-41(66-35(8)69)44(74)49(34(7)88-57)91-59-47(77)45(75)46(76)50(92-59)55(79)68-40-37(71)21-22-38(40)72/h14,16,19,24-25,33-34,39,41-53,57-60,71,73-77,83H,5,13,15,17-18,20-23,26-28H2,1-4,6-12H3,(H2,64,78)(H2,65,82)(H,66,69)(H,67,70)(H,68,79)(H,80,81)(H,84,85)/b25-14+,30-19+,31-24-/t33-,34-,39-,41-,42-,43-,44-,45+,46-,47-,48-,49-,50+,51-,52-,53-,57+,58+,59-,60-,63+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C63H98N5O28P1
Molecular Weight 1403.61
AlogP 5.16
Hydrogen Bond Acceptor 26.0
Hydrogen Bond Donor 16.0
Number of Rotational Bond 33.0
Polar Surface Area 520.74
Heavy Atoms 97.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 11818911
ChemSpider 9993565.0
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