methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,8aR,10R,12aS,14bR)-8-acetyloxy-7-hydroxy-8a-(hydroxymethyl)-4-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbutanoyloxy)-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate
PubChem CID: 11969011
Connections displayed (default: 10).
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| Topological Polar Surface Area | 310.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,8aR,10R,12aS,14bR)-8-acetyloxy-7-hydroxy-8a-(hydroxymethyl)-4-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbutanoyloxy)-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C55H84O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LBDGMGWOJBVNFO-VXTXDLAVSA-N |
| Fcsp3 | 0.8363636363636363 |
| Logs | -1.301 |
| Rotatable Bond Count | 18.0 |
| Logd | -0.199 |
| Compound Name | methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,8aR,10R,12aS,14bR)-8-acetyloxy-7-hydroxy-8a-(hydroxymethyl)-4-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbutanoyloxy)-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1080.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1080.55 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1081.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.819087200000004 |
| Inchi | InChI=1S/C55H84O21/c1-14-25(3)44(64)75-42-43(76-45(65)26(4)15-2)55(24-56)29(22-50(42,6)7)28-16-17-31-51(8)20-19-33(53(10,49(67)69-13)32(51)18-21-52(31,9)54(28,11)40(63)41(55)71-27(5)57)72-48-37(62)38(36(61)39(74-48)46(66)68-12)73-47-35(60)34(59)30(58)23-70-47/h14,16,26,29-43,47-48,56,58-63H,15,17-24H2,1-13H3/b25-14-/t26?,29-,30-,31?,32?,33-,34-,35+,36-,37+,38-,39-,40?,41?,42-,43?,47-,48+,51+,52+,53-,54?,55-/m0/s1 |
| Smiles | CCC(C)C(=O)OC1[C@@H](C(C[C@@H]2[C@]1(C(C(C3(C2=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)C(=O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)C)C)C)O)OC(=O)C)CO)(C)C)OC(=O)/C(=C\C)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients