alpha-hederin - Substance Summary (SID 11147)
derived from beta-amyrin; other hederigenin based saponins are available
Table of Contents Drug and Chemical Information: (Total:1)
Data Source:
Depositor: KEGGExternal ID: C08955
Properties Computed from Structure:
Molecular Weight | 734.95614 [g/mol] | Molecular Formula | C41H66O11 | XLogP3-AA | 4.9 | H-Bond Donor | 6 | H-Bond Acceptor | 11 | Rotatable Bond Count | 5 | Exact Mass | 734.460513 | MonoIsotopic Mass | 734.460513 | Topological Polar Surface Area | 175 | Heavy Atom Count | 52 | Formal Charge | 0 | Complexity | 1410 | Isotope Atom Count | 0 | Defined Atom StereoCenter Count | 17 | Undefined Atom StereoCenter Count | 0 | Defined Bond StereoCenter Count | 0 | Undefined Bond StereoCenter Count | 0 | Covalently-Bonded Unit Count | 1 |
Descriptors Computed from Structure:
IUPAC Name: (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4, 5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4, 5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-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
Canonical SMILES: CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7) (C)C)C(=O)O)C)C)C)O)O)O)O)O
Isomeric SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H] 3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7) (C)C)C(=O)O)C)C)C)O)O)O)O)O
InChI: InChI=1S/C41H66O11/c1-21-28(43)30(45)31(46)33(50-21)52-32-29(44)24(42) 20-49-34(32)51-27-12-13-38(6)25(37(27, 4)5)11-14-40(8)26(38)10-9-22-23-19-36(2,3)15-17-41(23, 35(47)48)18-16-39(22,40)7/h9,21,23-34,42-46H,10-20H2,1-8H3,(H,47, 48)/t21-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32+,33-,34-,38-,39+,40+, 41-/m0/s1
InChIKey: IBAJNOZMACNWJD-HVUPOBLPSA-N
Substance Information:
Depositor-Supplied Comments:
CAS: 35790-95-5
KNApSAcK: C00003529
3DMET: B02557
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Compound ID | 441929 |
| Molecular Weight | 734.95614 [g/mol] |
| Molecular Formula | C41H66O11 |
| XLogP3-AA | 4.9 |
| H-Bond Donor | 6 |
| H-Bond Acceptor | 11 |
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