(1R,3R,6S,8R,11R,12S,13R,15S,16R,17S)-13,17-dihydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one
PubChem CID: 122187142
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3608824 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (1R,3R,6S,8R,11R,12S,13R,15S,16R,17S)-13,17-dihydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C35H56O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PQIGFWXBYVEORY-OFLVRPKNSA-N |
| Fcsp3 | 0.9714285714285714 |
| Logs | -3.256 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.031 |
| Compound Name | (1R,3R,6S,8R,11R,12S,13R,15S,16R,17S)-13,17-dihydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.387 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 636.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.796902600000001 |
| Inchi | InChI=1S/C35H56O10/c1-29(2)18-8-9-19-32(6)27(41)25(40)26(31(5)12-10-22(45-31)30(3,4)42)33(32,7)20(37)14-35(19)16-34(18,35)13-11-21(29)44-28-24(39)23(38)17(36)15-43-28/h17-24,26-28,36-39,41-42H,8-16H2,1-7H3/t17-,18+,19+,20+,21+,22-,23+,24-,26-,27+,28+,31+,32-,33-,34-,35+/m1/s1 |
| Smiles | C[C@]1(CC[C@@H](O1)C(C)(C)O)[C@H]2C(=O)[C@@H]([C@@]3([C@@]2([C@H](C[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](CO7)O)O)O)O)C)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Beesia Calthifolia (Plant) Rel Props:Source_db:cmaup_ingredients