(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[[(6aR,6bS,9R,10S,11R,12R,14bS)-12,14-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]-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: 24893547
Connections displayed (default: 10).
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| Topological Polar Surface Area | 337.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 75.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[[(6aR,6bS,9R,10S,11R,12R,14bS)-12,14-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]-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 | 0.5 |
| Molecular Formula | C54H90O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PUUHOUOZIIUOQD-PMTFRHIJSA-N |
| Fcsp3 | 0.9629629629629628 |
| Logs | -3.544 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.335 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[[(6aR,6bS,9R,10S,11R,12R,14bS)-12,14-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]-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 | 1074.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1074.6 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1075.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.180716600000006 |
| Inchi | InChI=1S/C54H90O21/c1-21-22(2)25-11-15-52(8)26(33(25)54(10,67)23(21)3)17-27(57)45-51(7)14-13-32(50(5,6)31(51)12-16-53(45,52)9)72-48-44(75-46-40(65)37(62)34(59)24(4)69-46)42(28(58)20-68-48)73-49-43(39(64)36(61)30(19-56)71-49)74-47-41(66)38(63)35(60)29(18-55)70-47/h21-25,27-32,34-49,55-67H,11-20H2,1-10H3/t21-,22+,23+,24-,25?,27?,28-,29+,30+,31?,32?,34-,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)CC(C4[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)O)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