Baccatin IV
PubChem CID: 15275710
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| Compound Synonyms | Baccatin IV, 57672-77-2, BaccatinIV, [(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-2,4,11,12,15-pentaacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate, ((1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-2,4,11,12,15-pentaacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo(11.3.1.03,10.04,7)heptadec-13-en-9-yl) acetate, DTXSID501346494, GLXC-18098, HY-N9168, AKOS032962133, FS-10043, CS-0158882, NS00093870 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 187.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCC3CCC4CCC4C3CC(C1)C2 |
| Np Classifier Class | Taxane diterpenoids |
| Deep Smiles | CC=O)O[C@H]C[C@@]O)[C@@H]OC=O)C)))[C@@H][C@@]CO[C@@H]4C[C@@H][C@]8[C@H][C@@H]C=C%16C))C%14C)C)))OC=O)C))))OC=O)C))))C))OC=O)C))))))))OC=O)C |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCC3CCC4OCC4C3CC(C1)C2 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-2,4,11,12,15-pentaacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H44O14 |
| Scaffold Graph Node Bond Level | C1=C2CCC3CCC4OCC4C3CC(CC1)C2 |
| Inchi Key | CCJGGIKEFAWREN-WBPIOOJSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | baccatin iv |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=C(C)C, CO, COC |
| Compound Name | Baccatin IV |
| Exact Mass | 652.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.273 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 652.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C32H44O14/c1-14-21(41-15(2)33)12-32(39)28(45-19(6)37)26-30(10,22(42-16(3)34)11-23-31(26,13-40-23)46-20(7)38)27(44-18(5)36)25(43-17(4)35)24(14)29(32,8)9/h21-23,25-28,39H,11-13H2,1-10H3/t21-,22-,23+,25+,26-,27-,28-,30+,31-,32+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Reference:ISBN:9788171360536