[(1S,3Z,5S,7S,10S,13R)-13-acetyloxy-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (2S,3R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate
PubChem CID: 101676778
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC2CC1CCC1CCCC(C1)CC2C |
| Np Classifier Class | Taxane diterpenoids |
| Deep Smiles | CC=O)O[C@@H]C[C@@H]CO)/C=CCCC=O)[C@H]C=C%12C))C%10C)C)))O)))C)[C@H]C[C@@H]6OC=O)[C@H][C@@H]cccccc6))))))NC)C)))O))))))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCC2CC1CCC1CCCC(C1)CC2O |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,3Z,5S,7S,10S,13R)-13-acetyloxy-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (2S,3R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H45NO9 |
| Scaffold Graph Node Bond Level | O=C(CCc1ccccc1)OC1CCC2CC1=CCC1CCC=C(CC2=O)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ONNIMFBTDSHYJD-VXYCCGDRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6060606060606061 |
| Logs | -3.785 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.101 |
| Synonyms | 2-deacetyl taxine a |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CC(=O)OC, CC(C)=C(C)C, CC(C)=O, CN(C)C, CO, COC(C)=O |
| Compound Name | [(1S,3Z,5S,7S,10S,13R)-13-acetyloxy-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (2S,3R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 599.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 599.309 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 599.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.80132601395349 |
| Inchi | InChI=1S/C33H45NO9/c1-17-23(42-18(2)35)14-21-22(36)13-20-16-33(5,30(40)28(38)26(17)32(21,3)4)25(37)15-24(20)43-31(41)29(39)27(34(6)7)19-11-9-8-10-12-19/h8-13,21-25,27-29,36-39H,14-16H2,1-7H3/b20-13-/t21-,22?,23-,24+,25+,27-,28+,29+,33?/m1/s1 |
| Smiles | CC1=C2[C@@H](C(=O)C3(C/C(=C/C([C@H](C2(C)C)C[C@H]1OC(=O)C)O)/[C@H](C[C@@H]3O)OC(=O)[C@H]([C@@H](C4=CC=CC=C4)N(C)C)O)C)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all