[(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] (4aS,6aR,6aS,6bR,12aR,14bR)-10-[(2S,3R,4S,5S)-4,5-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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: 44146564
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| Compound Synonyms | PD087290 |
|---|---|
| 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 | 35.0 |
| 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] (4aS,6aR,6aS,6bR,12aR,14bR)-10-[(2S,3R,4S,5S)-4,5-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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 | -3.5 |
| Molecular Formula | C65H106O32 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BGTCFSJRFQXBHW-NILOTJIWSA-N |
| Fcsp3 | 0.953846153846154 |
| Logs | -2.562 |
| Rotatable Bond Count | 18.0 |
| Logd | 0.347 |
| 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] (4aS,6aR,6aS,6bR,12aR,14bR)-10-[(2S,3R,4S,5S)-4,5-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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 | -5.130392200000008 |
| Inchi | InChI=1S/C65H106O32/c1-25-36(70)41(75)47(81)54(88-25)96-52-51(95-56-49(83)44(78)39(73)30(21-68)91-56)32(93-55-48(82)43(77)38(72)29(20-67)90-55)23-87-58(52)94-35-11-12-61(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)97-57-50(84)45(79)40(74)31(92-57)22-86-53-46(80)42(76)37(71)28(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](CO[C@H]2OC3CC[C@@]4([C@H]5CC=C6[C@H]7CC(CC[C@@]7(CC[C@]6([C@@]5(CCC4C3(C)CO)C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)(C)C)C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lonicera Confusa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lonicera Fulvotomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lonicera Hypoglauca (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lonicera Macranthoides (Plant) Rel Props:Source_db:cmaup_ingredients