(3S,6S,9S,12S,15R,18R,21S,24R,30R)-30-ETHYL-33-[(E,1R,2R)-1-HYDROXY-2-METHYLHEX-4-ENYL]-9-(2-HYDROXY-2-METHYLPROPYL)-1,4,7,10,12,15,19,25,28-NONAMETHYL-6,18,24-TRIS(2-METHYLPROPYL)-3,21-DI(PROPAN-2-YL)-1,4,7,10,13,16,19,22,25,28,31-UNDECAZACYCLOTRITRIACONTANE-2,5,8,11,14,17,20,23,26,29,32-UNDECONE

/static/temp/default.svg Search structure
Keyword(s): Natural Toxins
Molecule Category Free-form

Structure

InChI Key ODPRYBDBGFBROY-WMKIRNDFSA-N
Smiles C/C=C/C[C@@H](C)[C@H](C1C(=N[C@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=N[C@H](C)C(=N[C@@H](C)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C)O)O)O)O)O
InChI
InChI=1S/C62H111N11O13/c1-25-27-28-39(13)51(75)50-55(79)65-42(26-2)57(81)67(18)33-47(74)68(19)43(29-34(3)4)54(78)66-48(37(9)10)60(84)69(20)44(30-35(5)6)53(77)63-40(14)52(76)64-41(15)56(80)71(22)46(32-62(16,17)86)59(83)70(21)45(31-36(7)8)58(82)72(23)49(38(11)12)61(85)73(50)24/h25,27,34-46,48-51,75,86H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t39-,40-,41+,42-,43-,44-,45+,46+,48+,49+,50?,51-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Weight 1217.84
AlogP 5.75
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 15.0
Polar Surface Area 312.99
Heavy Atoms 86.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 154699839
CONTENTS