(1S,3R,6S,8R,11S,12S,15R,16R)-6-[(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-15-[(1S)-1-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one
PubChem CID: 101156595
Connections displayed (default: 10).
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| Topological Polar Surface Area | 245.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (1S,3R,6S,8R,11S,12S,15R,16R)-6-[(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-15-[(1S)-1-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C42H68O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LWKMTLMSNFINNF-ZMTXAMAQSA-N |
| Fcsp3 | 0.9761904761904762 |
| Logs | -3.406 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.859 |
| Compound Name | (1S,3R,6S,8R,11S,12S,15R,16R)-6-[(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-15-[(1S)-1-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 812.456 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 812.456 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 813.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.552844200000005 |
| Inchi | InChI=1S/C42H68O15/c1-19(21-13-26(47)40(6,18-45)57-21)28-20(46)14-39(5)25-8-7-24-37(2,3)27(9-10-41(24)17-42(25,41)12-11-38(28,39)4)55-36-34(32(51)30(49)23(16-44)54-36)56-35-33(52)31(50)29(48)22(15-43)53-35/h19,21-36,43-45,47-52H,7-18H2,1-6H3/t19-,21-,22-,23-,24+,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36+,38-,39+,40+,41-,42+/m1/s1 |
| Smiles | C[C@H]([C@H]1C[C@@H]([C@](O1)(C)CO)O)[C@H]2C(=O)C[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(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)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilegia Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients