Cauloside B
PubChem CID: 10054631
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| Compound Synonyms | Cauloside B, 12672-43-4, Olean-12-en-28-oic acid, 3-(alpha-L-arabinopyranosyloxy)-16,23-dihydroxy-, (3beta,4alpha,16alpha)-, (4aR,5R,6aR,6aS,6bR,9R,10S,12aR,14bS)-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, DTXSID60925684, 16,23-Dihydroxy-3-(pentopyranosyloxy)olean-12-en-28-oic acid |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (4aR,5R,6aR,6aS,6bR,9R,10S,12aR,14bS)-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C35H56O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FCPRBNDLDDAHLC-PWEBOEAPSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -4.078 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.904 |
| Compound Name | Cauloside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 620.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.392 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 620.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.0270088000000035 |
| Inchi | InChI=1S/C35H56O9/c1-30(2)13-14-35(29(41)42)20(15-30)19-7-8-23-31(3)11-10-25(44-28-27(40)26(39)21(37)17-43-28)32(4,18-36)22(31)9-12-33(23,5)34(19,6)16-24(35)38/h7,20-28,36-40H,8-18H2,1-6H3,(H,41,42)/t20-,21-,22?,23+,24+,25-,26-,27+,28-,31-,32-,33+,34+,35+/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@@](C1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leontice Robustum (Plant) Rel Props:Source_db:cmaup_ingredients