[(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4-acetyloxy-5,6-dihydroxy-10-[(2R,3R,4S,5S,6R)-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylpropanoate
PubChem CID: 21576240
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| Topological Polar Surface Area | 430.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 86.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 31.0 |
| Iupac Name | [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4-acetyloxy-5,6-dihydroxy-10-[(2R,3R,4S,5S,6R)-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C59H96O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XRVVDCNBQPJWQV-PAWMKAGNSA-N |
| Fcsp3 | 0.9322033898305084 |
| Logs | -2.84 |
| Rotatable Bond Count | 17.0 |
| Logd | 1.396 |
| Compound Name | [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4-acetyloxy-5,6-dihydroxy-10-[(2R,3R,4S,5S,6R)-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1236.61 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1236.61 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1237.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.753518000000007 |
| Inchi | InChI=1S/C59H96O27/c1-23(2)49(76)86-47-48(79-24(3)63)59(22-62)26(17-54(47,4)5)25-11-12-32-56(8)15-14-33(55(6,7)31(56)13-16-57(32,9)58(25,10)45(74)46(59)75)83-53-44(85-52-41(72)38(69)36(67)29(19-61)81-52)42(73)43(84-51-40(71)37(68)35(66)28(18-60)80-51)30(82-53)21-78-50-39(70)34(65)27(64)20-77-50/h11,23,26-48,50-53,60-62,64-75H,12-22H2,1-10H3/t26-,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,37-,38-,39+,40+,41+,42-,43+,44+,45-,46+,47-,48-,50-,51-,52-,53-,56-,57+,58-,59-/m0/s1 |
| Smiles | CC(C)C(=O)O[C@H]1[C@@H]([C@]2([C@@H](CC1(C)C)C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@H]([C@H]2O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)CO)OC(=O)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hydrocotyle Sibthorpioides (Plant) Rel Props:Source_db:cmaup_ingredients