(1S,2R,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24R,25R)-1,6,6,15,17,20,20-heptamethyl-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosane-21,22,25-triol
PubChem CID: 145965314
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4212729, BDBM50456391 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| 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 | 18.0 |
| Iupac Name | (1S,2R,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24R,25R)-1,6,6,15,17,20,20-heptamethyl-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosane-21,22,25-triol |
| Prediction Hob | 0.0 |
| Target Id | NPT862 |
| Xlogp | 2.7 |
| Molecular Formula | C35H56O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PRRFBBLMAVXSBR-YRMODFLYSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.003 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.259 |
| Compound Name | (1S,2R,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24R,25R)-1,6,6,15,17,20,20-heptamethyl-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosane-21,22,25-triol |
| 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 | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.376202600000002 |
| Inchi | InChI=1S/C35H56O10/c1-16-21-24(44-35(41)26(16)45-30(4,5)28(35)40)25(39)32(7)19-9-8-18-29(2,3)20(43-27-23(38)22(37)17(36)14-42-27)10-11-33(18)15-34(19,33)13-12-31(21,32)6/h16-28,36-41H,8-15H2,1-7H3/t16-,17+,18-,19-,20-,21-,22-,23+,24+,25-,26+,27-,28+,31+,32+,33+,34-,35-/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H]([C@@H]([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](CO7)O)O)O)C)C)O)O[C@]8([C@@H]1OC([C@H]8O)(C)C)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients