[(2R,3S,4R,5R,6R)-6-[[(3S,4aS,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-2-methylbut-2-enoate
PubChem CID: 101850147
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| Topological Polar Surface Area | 383.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 82.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 29.0 |
| Iupac Name | [(2R,3S,4R,5R,6R)-6-[[(3S,4aS,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C58H94O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YKKSPDBUAQWREB-YBYBLJQASA-N |
| Fcsp3 | 0.913793103448276 |
| Logs | -2.851 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.003 |
| Compound Name | [(2R,3S,4R,5R,6R)-6-[[(3S,4aS,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1174.61 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1174.61 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1175.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.771869200000003 |
| Inchi | InChI=1S/C58H94O24/c1-10-25(2)48(73)82-47-29(20-59)77-52(46(72)42(47)68)81-36-19-58(24-60)27(17-53(36,3)4)26-11-12-33-55(7)15-14-35(54(5,6)32(55)13-16-56(33,8)57(26,9)18-34(58)62)80-51-45(71)41(67)39(65)31(79-51)23-76-50-44(70)40(66)38(64)30(78-50)22-75-49-43(69)37(63)28(61)21-74-49/h10-11,27-47,49-52,59-72H,12-24H2,1-9H3/b25-10+/t27-,28+,29+,30+,31+,32-,33+,34-,35-,36-,37-,38+,39+,40-,41-,42+,43+,44+,45+,46+,47+,49-,50+,51-,52-,55-,56+,57+,58+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@H]2C[C@@]3([C@H](C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)O)O)O)C)C)[C@@H]3CC2(C)C)C)O)CO)CO |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycopodium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients