(2R,3R,4S,5S,6R)-2-[4-[16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 11968717
Connections displayed (default: 10).
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| Topological Polar Surface Area | 445.0 |
|---|---|
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 85.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[4-[16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.8 |
| Molecular Formula | C57H94O28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WUAJBQMHSCHIPY-GBEBWNAOSA-N |
| Fcsp3 | 0.9649122807017544 |
| Logs | -2.473 |
| Rotatable Bond Count | 19.0 |
| Logd | -1.413 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[4-[16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1226.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1226.59 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1227.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 35.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.42527620000001 |
| Inchi | InChI=1S/C57H94O28/c1-21(20-75-51-44(71)40(67)36(63)30(15-58)78-51)5-8-28-22(2)35-29(77-28)14-27-25-7-6-23-13-24(9-11-56(23,3)26(25)10-12-57(27,35)4)76-52-47(74)43(70)48(34(19-62)82-52)83-55-50(85-54-46(73)42(69)38(65)32(17-60)80-54)49(39(66)33(18-61)81-55)84-53-45(72)41(68)37(64)31(16-59)79-53/h21,23-27,29-55,58-74H,5-20H2,1-4H3/t21?,23?,24?,25?,26?,27?,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?/m1/s1 |
| Smiles | CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CCC(C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)CCC(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Macrostemon (Plant) Rel Props:Source_db:cmaup_ingredients