(2S,3R,4R,5S,6S)-2-[(2S,3R,4S,5R)-2-[[(6aR,6bS,9R,10S,11R,12R,14bS)-12-hydroxy-4,4,6a,6b,9,10,11,12,14b-nonamethyl-2,3,4a,5,6,7,8,8a,9,10,11,14a-dodecahydro-1H-picen-3-yl]oxy]-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 11968678
Connections displayed (default: 10).
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| Topological Polar Surface Area | 317.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 74.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (2S,3R,4R,5S,6S)-2-[(2S,3R,4S,5R)-2-[[(6aR,6bS,9R,10S,11R,12R,14bS)-12-hydroxy-4,4,6a,6b,9,10,11,12,14b-nonamethyl-2,3,4a,5,6,7,8,8a,9,10,11,14a-dodecahydro-1H-picen-3-yl]oxy]-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C54H88O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AGOJRWYSOBLXNH-AGQAMVDASA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -3.901 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.507 |
| Compound Name | (2S,3R,4R,5S,6S)-2-[(2S,3R,4S,5R)-2-[[(6aR,6bS,9R,10S,11R,12R,14bS)-12-hydroxy-4,4,6a,6b,9,10,11,12,14b-nonamethyl-2,3,4a,5,6,7,8,8a,9,10,11,14a-dodecahydro-1H-picen-3-yl]oxy]-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1056.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1056.59 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 1057.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.661223600000007 |
| Inchi | InChI=1S/C54H88O20/c1-22-23(2)26-13-17-52(8)27(34(26)54(10,66)24(22)3)11-12-32-51(7)16-15-33(50(5,6)31(51)14-18-53(32,52)9)71-48-45(74-46-41(64)38(61)35(58)25(4)68-46)43(28(57)21-67-48)72-49-44(40(63)37(60)30(20-56)70-49)73-47-42(65)39(62)36(59)29(19-55)69-47/h11-12,22-26,28-33,35-49,55-66H,13-21H2,1-10H3/t22-,23+,24+,25-,26?,28+,29+,30+,31?,32?,33?,35+,36+,37+,38+,39-,40-,41+,42+,43-,44+,45+,46-,47-,48-,49-,51-,52+,53+,54+/m0/s1 |
| Smiles | C[C@H]1[C@H](C2CC[C@@]3(C(=C2[C@]([C@@H]1C)(C)O)C=CC4[C@]3(CCC5[C@@]4(CCC(C5(C)C)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[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)C)O)O)O)C)C)C)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Kaushue (Plant) Rel Props:Source_db:cmaup_ingredients