(1R,2S,4S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one
PubChem CID: 162901874
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 304.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (1R,2S,4S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C45H72O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NCKIAKFOKAYVOE-CXQPAVQZSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -2.914 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.752 |
| Compound Name | (1R,2S,4S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 916.467 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 916.467 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 917.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8613224000000046 |
| Inchi | InChI=1S/C45H72O19/c1-18(17-58-41-37(55)34(52)32(50)27(14-46)61-41)5-8-25-19(2)31-26(60-25)12-24-22-7-6-20-11-21(9-10-44(20,3)23(22)13-30(49)45(24,31)4)59-42-39(57)36(54)40(29(16-48)63-42)64-43-38(56)35(53)33(51)28(15-47)62-43/h18,20-24,26-29,31-43,46-48,50-57H,5-17H2,1-4H3/t18-,20+,21+,22-,23+,24+,26+,27-,28-,29-,31+,32-,33-,34+,35+,36-,37-,38-,39-,40+,41-,42-,43+,44+,45-/m1/s1 |
| Smiles | CC1=C(O[C@@H]2[C@H]1[C@@]3([C@@H](C2)[C@@H]4CC[C@H]5C[C@H](CC[C@@]5([C@H]4CC3=O)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tribulus Terrestris (Plant) Rel Props:Source_db:cmaup_ingredients