(2S,3R,4R,5S,6S)-2-[(2S,3R,4S,5S)-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]-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: 11968677
Connections displayed (default: 10).
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| Topological Polar Surface Area | 237.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1740.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (2S,3R,4R,5S,6S)-2-[(2S,3R,4S,5S)-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]-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 | 3.1 |
| Molecular Formula | C48H78O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YTOSVXMLPLNLRF-GDLTYAHRSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.549 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.797 |
| Compound Name | (2S,3R,4R,5S,6S)-2-[(2S,3R,4S,5S)-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]-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 | 894.534 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 894.534 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 895.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.861949400000006 |
| Inchi | InChI=1S/C48H78O15/c1-21-22(2)25-13-17-46(8)26(32(25)48(10,57)23(21)3)11-12-30-45(7)16-15-31(44(5,6)29(45)14-18-47(30,46)9)61-43-40(63-41-37(55)35(53)33(51)24(4)59-41)39(27(50)20-58-43)62-42-38(56)36(54)34(52)28(19-49)60-42/h11-12,21-25,27-31,33-43,49-57H,13-20H2,1-10H3/t21-,22+,23+,24-,25?,27-,28+,29?,30?,31?,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=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)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Kaushue (Plant) Rel Props:Source_db:cmaup_ingredients