methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,8aR,10R,12aS,14bR)-7,8-dihydroxy-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,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate
PubChem CID: 11969010
Connections displayed (default: 10).
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| Topological Polar Surface Area | 304.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 73.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2150.0 |
| 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)-7,8-dihydroxy-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,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Is Pains | False |
| Molecular Formula | C53H82O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZMCOBFSOEBDBKJ-MGUAHJKTSA-N |
| Fcsp3 | 0.8490566037735849 |
| Rotatable Bond Count | 16.0 |
| Compound Name | methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,8aR,10R,12aS,14bR)-7,8-dihydroxy-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,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1038.54 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1038.54 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 1039.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.677857800000004 |
| Inchi | InChI=1S/C53H82O20/c1-13-24(3)42(62)72-40-41(73-43(63)25(4)14-2)53(23-54)27(21-48(40,5)6)26-15-16-29-49(7)19-18-31(51(9,47(65)67-12)30(49)17-20-50(29,8)52(26,10)38(60)39(53)61)69-46-35(59)36(34(58)37(71-46)44(64)66-11)70-45-33(57)32(56)28(55)22-68-45/h13,15,25,27-41,45-46,54-61H,14,16-23H2,1-12H3/b24-13-/t25?,27-,28+,29?,30?,31-,32-,33+,34-,35+,36-,37-,38?,39?,40-,41?,45-,46+,49+,50+,51-,52?,53-/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)O)CO)(C)C)OC(=O)/C(=C\C)/C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients