Molecule ID: 71728339

IUPAC Name: sodium;[(3R,4R,5R,6S)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,5R,6R,10S,13S,16S,18R)-5,10-dihydroxy-6-(4-hydroxy-4-methylpentanoyl)-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-4-hydroxyoxan-3-yl] sulfate

Description: The molecule is an organic sodium salt that is a monosodium salt of holothurin A3 acid. Isolated from Holothuria scabra, it exhibits cytotoxic activity against human carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It contains a holothurin A3(1-).

SMILES: CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O[C@H]5CC[C@]6(C)C7=C[C@H](O)C89C(=O)O[C@@](C)(C(=O)CCC(C)(C)O)[C@@]8(O)CC[C@@]9(C)[C@@H]7CC[C@H]6C5(C)C)OC[C@@H](OS(=O)(=O)[O-])[C@@H]4O)O[C@@H]3C)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@H]1O.[Na+]

SELFIES: [C][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][#Branch2][N][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][=Branch2][#Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch2][Ring1][O][C@H1][C@H1][Branch2][=Branch1][#Branch2][O][C@H1][C][C][C@][Branch1][C][C][C][=C][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@@][Branch1][C][C][Branch1][#C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][C][C][O][C@@][Ring1][#C][Branch1][C][O][C][C][C@@][Ring2][Ring1][Ring1][Branch1][C][C][C@@H1][Ring2][Ring1][=Branch2][C][C][C@H1][Ring2][Ring1][=C][C][Ring2][Ring2][C][Branch1][C][C][C][O][C][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Ring2][Ring2][S][O][O][C@@H1][Ring2][Branch1][#Branch2][C][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][=Branch1][Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][=Branch1][S][O].[Na+1]

InChI: InChI=1S/C54H86O28S.Na/c1-22-39(78-45-38(65)41(33(60)26(20-56)76-45)79-44-37(64)40(72-9)32(59)25(19-55)75-44)35(62)36(63)43(74-22)80-42-34(61)27(82-83(69,70)71)21-73-46(42)77-31-13-15-50(6)24-18-30(58)54-47(66)81-52(8,29(57)12-14-48(2,3)67)53(54,68)17-16-51(54,7)23(24)10-11-28(50)49(31,4)5;/h18,22-23,25-28,30-46,55-56,58-65,67-68H,10-17,19-21H2,1-9H3,(H,69,70,71);/q;+1/p-1/t22-,23-,25-,26-,27-,28+,30+,31+,32-,33-,34+,35-,36-,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,50-,51+,52+,53+,54?;/m1./s1

Molecular Properties:
- Polar Surface Area: 444.0 Ų
- LogP: nan