(4aS,5R,6R,6aR,6bR,8aS,10S,12aR,12bR,14bR)-10-{[(2S,3S,4R,5R,6S)-6-({[(2S,3R,4R,5S)-3-{[(2R,3R,4R,5S)-3,5-dihydroxy-4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}methyl)-3-acetamido-4,5-dihy
AlkaPlorer ID: AK571799
Synonym: None
IUPAC Name: 10-[3-acetamido-6-[[3-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Structure
SMILES: CC(=O)NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)C(O)C(O)C34C)C2(C)C)OC(COC2OCC(O)C(O)C2OC2OCC(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1O
InChI: InChI=1S/C54H87NO23/c1-22(57)55-32-36(63)35(62)28(21-73-47-41(33(60)25(58)19-72-47)78-45-39(66)40(26(59)20-71-45)77-46-38(65)37(64)34(61)27(18-56)74-46)75-44(32)76-31-12-13-51(6)29(50(31,4)5)11-14-52(7)30(51)10-9-23-24-17-49(2,3)15-16-54(24,48(69)70)43(68)42(67)53(23,52)8/h9,24-47,56,58-68H,10-21H2,1-8H3,(H,55,57)(H,69,70)
InChIKey: XNSQKKDQRZIVRM-UHFFFAOYSA-N
Reference
Marine natural products: metabolites of marine invertebrates
PubChem CID: 162885193
COCONUT: CNP0151564.1
Source
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Properties Information
Molecule Weight: 1118.2740000000008
TPSA？: 383.00000000000006
MolLogP？: -2.105999999999991
Number of H-Donors: 14
Number of H-Acceptors: 22
RingCount: 9
Activities Information
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