1-[(1S,4R,5R,6S,7S,9S,11S,12S,15R,17S,20R)-17-[(2R,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-9-methoxy-4,6,11,16,16-pentamethyl-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicosan-7-yl]-3-hydroxy-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-one
PubChem CID: 101243283
Connections displayed (default: 10).
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| Topological Polar Surface Area | 334.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 70.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1910.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | 1-[(1S,4R,5R,6S,7S,9S,11S,12S,15R,17S,20R)-17-[(2R,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-9-methoxy-4,6,11,16,16-pentamethyl-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicosan-7-yl]-3-hydroxy-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C49H80O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BCDXAYZABZINKR-ILELZTEMSA-N |
| Fcsp3 | 0.979591836734694 |
| Logs | -2.983 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.418 |
| Compound Name | 1-[(1S,4R,5R,6S,7S,9S,11S,12S,15R,17S,20R)-17-[(2R,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-9-methoxy-4,6,11,16,16-pentamethyl-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicosan-7-yl]-3-hydroxy-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1004.52 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1004.52 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1005.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.040879600000001 |
| Inchi | InChI=1S/C49H80O21/c1-21-22(14-28(53)46(6,62)20-64-40-36(60)33(57)30(54)23(15-50)65-40)70-49(63-7)18-45(5)27-9-8-26-43(2,3)29(10-11-47(26)19-48(27,47)13-12-44(45,4)39(21)49)68-42-38(35(59)32(56)25(17-52)67-42)69-41-37(61)34(58)31(55)24(16-51)66-41/h21-27,29-42,50-52,54-62H,8-20H2,1-7H3/t21-,22+,23-,24-,25-,26+,27+,29+,30-,31-,32-,33+,34+,35+,36-,37-,38-,39-,40-,41+,42+,44-,45+,46?,47-,48+,49+/m1/s1 |
| Smiles | C[C@@H]1[C@@H](O[C@@]2([C@H]1[C@]3(CC[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC[C@H]5[C@@]3(C2)C)(C)C)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)CC(=O)C(C)(CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilegia Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients