ALPHA-SOLAMARINE

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Keyword(s): Natural Toxins
Molecule Category Free-form
UNII 5YG8GM566A
EPA CompTox DTXSID90174204

Structure

InChI Key QCTMYNGDIBTNSK-AQZQQWEISA-N
Smiles C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@@]11CC[C@H](C)CN1
InChI
InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27-,28+,29+,30-,31-,32+,33-,34+,35-,36+,37+,38-,39+,40-,41-,42+,43-,44-,45-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H73NO16
Molecular Weight 883.49
AlogP -0.21
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 8.0
Polar Surface Area 258.71
Heavy Atoms 62.0

Cross References

Resources Reference
CAS NUMBER 20318-30-3
NORMAN SUSDAT
FDA SRS 5YG8GM566A
PubChem 70680623
ChemSpider 32697914.0
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