(1S,2S,4S,5R,6S,9S,11R,14R,15S,18S,23R)-9-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6,10,10,14,15-pentamethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
PubChem CID: 101720627
Connections displayed (default: 10).
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| Topological Polar Surface Area | 276.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (1S,2S,4S,5R,6S,9S,11R,14R,15S,18S,23R)-9-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6,10,10,14,15-pentamethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C47H72O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IWZZBOZUFJOAFX-CPADQWHSSA-N |
| Fcsp3 | 0.9361702127659576 |
| Logs | -4.011 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.26 |
| Compound Name | (1S,2S,4S,5R,6S,9S,11R,14R,15S,18S,23R)-9-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6,10,10,14,15-pentamethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 924.472 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 924.472 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 925.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.721565000000005 |
| Inchi | InChI=1S/C47H72O18/c1-19-8-13-46-15-14-45(7)44(6)12-9-23-42(3,4)25(10-11-43(23,5)36(44)35-37(62-35)47(45,24(46)16-19)65-41(46)57)61-40-34(64-38-31(55)29(53)26(50)20(2)58-38)33(28(52)22(18-49)60-40)63-39-32(56)30(54)27(51)21(17-48)59-39/h20-40,48-56H,1,8-18H2,2-7H3/t20-,21+,22+,23-,24+,25-,26-,27+,28+,29+,30-,31+,32+,33-,34+,35-,36+,37-,38-,39-,40-,43-,44+,45-,46-,47+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4[C@H]6[C@H](O6)[C@@]78[C@]5(CC[C@@]9([C@H]7CC(=C)CC9)C(=O)O8)C)C)C)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euptelea Polyandra (Plant) Rel Props:Source_db:cmaup_ingredients