[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[(2S,3R,4S,5R)-5-hydroxy-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]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: 11968758
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| Topological Polar Surface Area | 374.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[(2S,3R,4S,5R)-5-hydroxy-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]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 | -0.3 |
| Molecular Formula | C53H86O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VSHKQUCHQMFIEG-FKJKHCIHSA-N |
| Fcsp3 | 0.9433962264150944 |
| Logs | -2.949 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.04 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[(2S,3R,4S,5R)-5-hydroxy-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]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 | 1090.56 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1090.56 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1091.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.590237600000005 |
| Inchi | InChI=1S/C53H86O23/c1-48(2)13-15-53(47(68)76-45-40(67)37(64)34(61)28(20-56)72-45)16-14-51(5)23(24(53)17-48)7-8-30-49(3)11-10-31(50(4,22-57)29(49)9-12-52(30,51)6)73-46-42(75-44-39(66)36(63)33(60)27(19-55)71-44)41(25(58)21-69-46)74-43-38(65)35(62)32(59)26(18-54)70-43/h7,24-46,54-67H,8-22H2,1-6H3/t24?,25-,26-,27-,28-,29?,30?,31?,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42-,43+,44+,45+,46+,49?,50?,51?,52?,53?/m1/s1 |
| Smiles | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C2C1)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Elata (Plant) Rel Props:Source_db:cmaup_ingredients