(2S,3R,4R,5S,6S)-2-[(2S,3R,4S,5S)-2-[[(6aR,6bS,9R,10S,11R,12R,13S,14bR)-12,13-dihydroxy-4,4,6a,6b,9,10,11,12,14b-nonamethyl-2,3,4a,5,6,7,8,8a,9,10,11,13,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 11968679
Connections displayed (default: 10).
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| Topological Polar Surface Area | 258.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (2S,3R,4R,5S,6S)-2-[(2S,3R,4S,5S)-2-[[(6aR,6bS,9R,10S,11R,12R,13S,14bR)-12,13-dihydroxy-4,4,6a,6b,9,10,11,12,14b-nonamethyl-2,3,4a,5,6,7,8,8a,9,10,11,13,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C48H80O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UFLWSYTUCPDOPK-HTMHQPILSA-N |
| Fcsp3 | 0.9583333333333334 |
| Logs | -4.217 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.117 |
| Compound Name | (2S,3R,4R,5S,6S)-2-[(2S,3R,4S,5S)-2-[[(6aR,6bS,9R,10S,11R,12R,13S,14bR)-12,13-dihydroxy-4,4,6a,6b,9,10,11,12,14b-nonamethyl-2,3,4a,5,6,7,8,8a,9,10,11,13,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 912.545 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 912.545 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 913.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.293242400000006 |
| Inchi | InChI=1S/C48H80O16/c1-20-21(2)24-11-15-47(9)32(31(24)48(10,58)22(20)3)25(50)17-29-45(7)14-13-30(44(5,6)28(45)12-16-46(29,47)8)62-43-40(64-41-37(56)35(54)33(52)23(4)60-41)39(26(51)19-59-43)63-42-38(57)36(55)34(53)27(18-49)61-42/h20-30,33-43,49-58H,11-19H2,1-10H3/t20-,21+,22+,23-,24?,25-,26-,27+,28?,29?,30?,33+,34+,35+,36-,37+,38+,39-,40+,41-,42-,43-,45-,46+,47+,48+/m0/s1 |
| Smiles | C[C@H]1[C@H](C2CC[C@@]3(C(=C2[C@]([C@@H]1C)(C)O)[C@H](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)O[C@H]8[C@@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)C)C)O)C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Kaushue (Plant) Rel Props:Source_db:cmaup_ingredients