[MDHA-GSH7]MC-YR

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Keyword(s): Natural Toxins
Molecule Category Free-form

Structure

InChI Key CKZRRTHAVWEPNI-ZXQDSRFFSA-N
Smiles O=C(N(C1([H])CSC[C@@H](C(NCC(O)=O)=O)NC(CC[C@H](N)C(O)=O)=O)C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](NC([C@@H](C)NC1=O)=O)CC3=CC=C(O)C=C3)=O)=O)=O)=O
InChI
InChI=1S/C62H89N13O19S/c1-32(26-33(2)47(94-7)28-37-12-9-8-10-13-37)15-21-41-34(3)52(81)72-43(60(90)91)22-24-49(78)75(6)46(31-95-30-45(55(84)67-29-50(79)80)69-48(77)23-20-40(63)59(88)89)58(87)68-36(5)54(83)73-44(27-38-16-18-39(76)19-17-38)57(86)74-51(61(92)93)35(4)53(82)71-42(56(85)70-41)14-11-25-66-62(64)65/h8-10,12-13,15-19,21,26,33-36,40-47,51,76H,11,14,20,22-25,27-31,63H2,1-7H3,(H,67,84)(H,68,87)(H,69,77)(H,70,85)(H,71,82)(H,72,81)(H,73,83)(H,74,86)(H,79,80)(H,88,89)(H,90,91)(H,92,93)(H4,64,65,66)/b21-15+,32-26+/t33-,34-,35-,36+,40-,41-,42-,43+,44-,45-,46?,47-,51+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C62H89N13O19S
Molecular Weight 1351.61
AlogP 4.92
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 17.0
Number of Rotational Bond 27.0
Polar Surface Area 547.61
Heavy Atoms 95.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 155802013
CONTENTS