(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
PubChem CID: 162891366
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| Topological Polar Surface Area | 413.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 87.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 35.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C61H100O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RVYFXVTTXBANSJ-BLQHTOJISA-N |
| Fcsp3 | 0.9508196721311476 |
| Logs | 0.133 |
| Rotatable Bond Count | 14.0 |
| Logd | -1.01 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1248.65 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1248.65 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1249.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 35.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.109859000000005 |
| Inchi | InChI=1S/C61H100O26/c1-11-28-36(66)39(69)45(75)52(80-28)86-47-40(70)35(65)25(3)79-53(47)83-33-21-56(4,5)20-27-26-12-13-31-58(7)16-15-32(59(8,23-63)30(58)14-17-61(31,10)60(26,9)19-18-57(27,33)6)82-55-49(43(73)42(72)46(84-55)50(76)77)87-54-48(41(71)37(67)29(22-62)81-54)85-51-44(74)38(68)34(64)24(2)78-51/h12,24-25,27-49,51-55,62-75H,11,13-23H2,1-10H3,(H,76,77)/t24-,25-,27-,28+,29+,30+,31+,32-,33+,34-,35-,36+,37-,38+,39-,40+,41-,42-,43-,44+,45+,46-,47+,48+,49+,51-,52-,53-,54-,55+,57+,58-,59+,60+,61+/m0/s1 |
| Smiles | CC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2O[C@@H]3CC(C[C@@H]4[C@]3(CC[C@@]5(C4=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H]([C@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)C)C)(C)C)C)O)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pyrola Japonica (Plant) Rel Props:Source_db:cmaup_ingredients