[3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-3-(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: 74933950
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | PD056564 |
|---|---|
| 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 | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-3-(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-UHFFFAOYSA-N |
| Fcsp3 | 0.953846153846154 |
| Logs | -0.413 |
| Rotatable Bond Count | 18.0 |
| Logd | 0.18 |
| Compound Name | [3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-3-(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 |
| Smiles | CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(C(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