[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 11968513
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| Topological Polar Surface Area | 512.0 |
|---|---|
| Hydrogen Bond Donor Count | 19.0 |
| Heavy Atom Count | 97.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2720.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 29.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -4.0 |
| Molecular Formula | C65H106O32 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QXOPCHBTKAUURV-GVVMTSDMSA-N |
| Fcsp3 | 0.953846153846154 |
| Logs | -2.432 |
| Rotatable Bond Count | 18.0 |
| Logd | 0.028 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1398.67 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1398.67 |
| Hydrogen Bond Acceptor Count | 32.0 |
| Molecular Weight | 1399.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 38.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.777592200000001 |
| Inchi | InChI=1S/C65H106O32/c1-25-36(71)43(78)52(96-54-45(80)37(72)28(70)22-86-54)58(88-25)95-51-40(75)30(20-67)90-57(49(51)84)94-50-31(21-68)91-55(48(83)44(50)79)93-35-11-12-61(4)33(62(35,5)24-69)10-13-64(7)34(61)9-8-26-27-18-60(2,3)14-16-65(27,17-15-63(26,64)6)59(85)97-56-47(82)42(77)39(74)32(92-56)23-87-53-46(81)41(76)38(73)29(19-66)89-53/h8,25,27-58,66-84H,9-24H2,1-7H3/t25-,27?,28-,29+,30+,31+,32+,33?,34?,35?,36-,37-,38+,39+,40+,41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,51-,52+,53+,54-,55-,56-,57-,58-,61?,62?,63?,64?,65?/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)C)C)C)CO)CO)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients