(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1S,2R,5R,7S,9S,11R,12R,15S,20S)-7-hydroxy-12-methoxy-1,2,6,6,17,17-hexamethyl-10-methylidene-20-pentacyclo[12.8.0.02,11.05,9.015,20]docos-13-enyl]methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 102208808
Connections displayed (default: 10).
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| Topological Polar Surface Area | 287.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1800.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1S,2R,5R,7S,9S,11R,12R,15S,20S)-7-hydroxy-12-methoxy-1,2,6,6,17,17-hexamethyl-10-methylidene-20-pentacyclo[12.8.0.02,11.05,9.015,20]docos-13-enyl]methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C49H80O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QPAHFJLLFMZDMH-YJFAVLRTSA-N |
| Fcsp3 | 0.9183673469387756 |
| Logs | -3.511 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.73 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1S,2R,5R,7S,9S,11R,12R,15S,20S)-7-hydroxy-12-methoxy-1,2,6,6,17,17-hexamethyl-10-methylidene-20-pentacyclo[12.8.0.02,11.05,9.015,20]docos-13-enyl]methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 956.534 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 956.534 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 957.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.999698200000006 |
| Inchi | InChI=1S/C49H80O18/c1-22-23-15-31(53)46(4,5)24(23)9-10-48(7)32(22)27(61-8)16-25-26-17-45(2,3)11-13-49(26,14-12-47(25,48)6)21-62-43-40(37(58)34(55)29(19-51)64-43)67-44-41(38(59)35(56)30(20-52)65-44)66-42-39(60)36(57)33(54)28(18-50)63-42/h16,23-24,26-44,50-60H,1,9-15,17-21H2,2-8H3/t23-,24-,26+,27-,28-,29-,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42+,43-,44+,47-,48-,49-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@H](C[C@@H](C3(C)C)O)C(=C)[C@H]1[C@@H](C=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)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)C)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Justicia Betonica (Plant) Rel Props:Source_db:cmaup_ingredients