MOENOMYCIN C4

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

Structure

InChI Key DEPVRFHILVDIDE-OSCZBAMXSA-N
Smiles O=C1C(=C(O)CC1)NC(=O)[C@H]5O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2C)O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O[C@@H]4[C@@H](OC(=O)N)[C@](O)([C@H](O[C@@H]4OP(=O)(O)OC[C@@H](OC/C=C(/C)CC/C=C/C(C)(C)CCC(=C)/CC=C(/C)CCC=C(/C)C)C(=O)O)C(=O)N)C)[C@H](O)[C@@H](O)[C@H]5O
InChI
InChI=1S/C63H98N5O29P/c1-29(2)15-14-17-30(3)18-19-32(5)22-25-62(9,10)24-13-12-16-31(4)23-26-87-39(56(81)82)28-88-98(85,86)97-60-51(52(96-61(65)83)63(11,84)53(95-60)54(64)79)94-58-42(67-35(8)71)44(75)49(38(27-69)90-58)92-57-41(66-34(7)70)43(74)48(33(6)89-57)91-59-47(78)45(76)46(77)50(93-59)55(80)68-40-36(72)20-21-37(40)73/h13,15,18,23-24,33,38-39,41-53,57-60,69,72,74-78,84H,5,12,14,16-17,19-22,25-28H2,1-4,6-11H3,(H2,64,79)(H2,65,83)(H,66,70)(H,67,71)(H,68,80)(H,81,82)(H,85,86)/b24-13+,30-18+,31-23-/t33-,38-,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 C63H98N5O29P1
Molecular Weight 1419.61
AlogP 4.13
Hydrogen Bond Acceptor 27.0
Hydrogen Bond Donor 17.0
Number of Rotational Bond 34.0
Polar Surface Area 540.97
Heavy Atoms 98.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 10103015
ChemSpider 8278543.0
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