[(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-9-(2-methylbutanoyloxy)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-8-yl] benzoate
PubChem CID: 11320433
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 178.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2C3CCC(CC4CCC(CC5CCCCC5)CC4)CC3CCC23CC32CCCC12)C1CCCCC1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | CCCC=O)O[C@@H][C@@H]OC=O)cccccc6))))))))[C@]C)[C@@H]CC[C@]5[C@][C@H]9[C@@]C)CC[C@@H]C[C@@H]6CC%10))))O[C@H]C[C@@H]OC))[C@@H][C@H]O6)C))O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O))))))))))))))))O3)))))C=O)C))))))))C |
| Heavy Atom Count | 61.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC(OC1CC2C3CCC(OC4CCC(OC5CCCCO5)CO4)CC3CCC23OC32CCCC12)C1CCCCC1 |
| Classyfire Subclass | Steroid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | [(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-9-(2-methylbutanoyloxy)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-8-yl] benzoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C47H68O14 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2C3CCC(OC4CCC(OC5CCCCO5)CO4)CC3CCC23OC32CCCC12)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZJAGLJQBUBRVHX-BDGQZRFKSA-N |
| Fcsp3 | 0.8085106382978723 |
| Logs | -5.04 |
| Rotatable Bond Count | 14.0 |
| Logd | 4.028 |
| Synonyms | marsdenoside c |
| Functional Groups | CC(=O)OC, CC(C)=O, CO, COC, CO[C@@H](C)OC, C[C@@]1(C)O[C@]1(C)C, C[C@H](OC)OC, cC(=O)OC |
| Compound Name | [(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-9-(2-methylbutanoyloxy)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-8-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 856.461 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 856.461 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 857.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.414678285245904 |
| Inchi | InChI=1S/C47H68O14/c1-10-24(2)41(51)58-38-39-44(6)19-17-30(57-33-23-32(53-8)36(27(5)55-33)59-43-35(50)37(54-9)34(49)26(4)56-43)22-29(44)16-20-46(39)47(61-46)21-18-31(25(3)48)45(47,7)40(38)60-42(52)28-14-12-11-13-15-28/h11-15,24,26-27,29-40,43,49-50H,10,16-23H2,1-9H3/t24?,26-,27-,29+,30+,31+,32-,33+,34-,35-,36-,37-,38+,39-,40-,43+,44+,45+,46+,47-/m1/s1 |
| Smiles | CCC(C)C(=O)O[C@H]1[C@@H]2[C@]3(CC[C@@H](C[C@@H]3CC[C@@]24[C@@]5(O4)CC[C@H]([C@]5([C@@H]1OC(=O)C6=CC=CC=C6)C)C(=O)C)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)C)O)OC)O)OC)C |
| Nring | 8.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Marsdenia Tenacissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all