Molecule ID: 71728342

IUPAC Name: [(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,6S,10S,13S,16S,18R)-5,10-dihydroxy-6-(3-hydroxy-4-methylpentyl)-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] hydrogen sulfate

Description: The molecule is a triterpenoid saponin that is a tetrasaccharide derivative of 3,12,17,24-tetrahydroxy-18,20-epoxylanost-9(11)-en-18-one. It is a heterocyclyl sulfate, a tetrasaccharide derivative and a triterpenoid saponin. It is a conjugate acid of a holothurin A4(1-). It derives from a hydride of a lanostane.

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)(CCC(O)C(C)C)[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

SELFIES: [C][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][#Branch2][=Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][=Branch2][Ring2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][#Branch1][S][O][C@H1][C@H1][Branch2][=Branch1][#Branch1][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][N][C][C][C][Branch1][C][O][C][Branch1][C][C][C][C@@][Ring1][=C][Branch1][C][O][C][C][C@@][Ring2][Ring1][C][Branch1][C][C][C@@H1][Ring2][Ring1][Branch2][C][C][C@H1][Ring2][Ring1][=N][C][Ring2][Ring1][P][Branch1][C][C][C][O][C][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Ring2][Ring2][#C][O][O][C@@H1][Ring2][Branch1][=Branch2][C][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][=Branch1][Ring2][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][=Branch1][#C][O]

InChI: InChI=1S/C54H88O27S/c1-22(2)26(57)12-15-52(8)53(67)17-16-51(7)24-10-11-30-49(4,5)32(13-14-50(30,6)25(24)18-31(58)54(51,53)48(66)80-52)76-47-43(35(61)29(21-72-47)81-82(68,69)70)79-44-37(63)36(62)40(23(3)73-44)77-46-39(65)42(34(60)28(20-56)75-46)78-45-38(64)41(71-9)33(59)27(19-55)74-45/h18,22-24,26-47,55-65,67H,10-17,19-21H2,1-9H3,(H,68,69,70)/t23-,24-,26?,27-,28-,29-,30+,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43-,44+,45+,46+,47+,50-,51+,52+,53+,54?/m1/s1

Molecular Properties:
- Polar Surface Area: 424.0 Ų
- LogP: -1.8