[(1S,2R,3R,5S,7S,9R,10R,11R,12S,14S,15R,16S,17S,22R,23S,25R)-3,10,22,25-tetrahydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-14-yl] acetate
PubChem CID: 102434357
Connections displayed (default: 10).
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| Topological Polar Surface Area | 163.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(1S,2R,3R,5S,7S,9R,10R,11R,12S,14S,15R,16S,17S,22R,23S,25R)-3,10,22,25-tetrahydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-14-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C30H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LOEZWMNSGZLOSK-DSASIYGNSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -2.971 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.128 |
| Compound Name | [(1S,2R,3R,5S,7S,9R,10R,11R,12S,14S,15R,16S,17S,22R,23S,25R)-3,10,22,25-tetrahydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-14-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 560.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7509680000000025 |
| Inchi | InChI=1S/C30H40O10/c1-10-7-16-29(5,30(6,37)26(36)40-16)20-18(10)28(4)15(38-11(2)31)9-12-17(19(28)23(20)34)22(33)21(32)13-8-14-24(39-14)25(35)27(12,13)3/h7,10,12-15,17-20,22-25,33-35,37H,8-9H2,1-6H3/t10-,12+,13-,14+,15+,17-,18+,19-,20?,22-,23-,24+,25+,27-,28-,29+,30+/m1/s1 |
| Smiles | C[C@@H]1C=C2[C@@](C3[C@H]1[C@]4([C@H](C[C@H]5[C@H]([C@@H]4[C@H]3O)[C@H](C(=O)[C@@H]6[C@@]5([C@H]([C@@H]7[C@H](C6)O7)O)C)O)OC(=O)C)C)([C@@](C(=O)O2)(C)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tacca Chantrieri (Plant) Rel Props:Source_db:cmaup_ingredients