Cas no 25488-57-7 ((2S,4Ar,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2-methoxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid)

(2S,4Ar,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2-methoxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid structure
25488-57-7 structure
Product Name:(2S,4Ar,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2-methoxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CAS No:25488-57-7
MF:C31H48O5
MW:500.709830284119
CID:260167
Update Time:2024-02-29

(2S,4Ar,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2-methoxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • Olean-12-ene-28,29-dioicacid, 3-hydroxy-, 29-methyl ester, (3b,20b)-
    • 20b-Carbomethoxyoleanoic acid
    • Deoxyphytolaccagenic acid
    • Olean-12-ene-28,30-dioicacid, 3b-hydroxy-, 30-methyl ester (8CI)
    • Serjanic acid
    • (2S,4Ar,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2-methoxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4
    • ConMedNP.2748
    • (2S,4Ar,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2-methoxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
    • Inchi: 1S/C31H48O5/c1-26(2)21-10-13-30(6)22(28(21,4)12-11-23(26)32)9-8-19-20-18-27(3,25(35)36-7)14-16-31(20,24(33)34)17-15-29(19,30)5/h8,20-23,32H,9-18H2,1-7H3,(H,33,34)/t20-,21-,22+,23-,27-,28-,29+,30+,31-/m0/s1
    • InChI Key: BZXSGMYHHGCPEN-RUUKHNDOSA-N
    • SMILES: O[C@H]1CC[C@@]2(C)[C@H](C1(C)C)CC[C@@]1(C)[C@]3(C)CC[C@@]4(C(=O)O)CC[C@@](C(=O)OC)(C)C[C@H]4C3=CC[C@@H]12

Computed Properties

  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 36
  • Rotatable Bond Count: 3
  • Complexity: 999
  • Topological Polar Surface Area: 83.8
  • XLogP3: 6.879
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