(2R,5R,7R,8R,10S,11R,14S,15S)-2,6,6,10,14,17,17-heptamethyl-21,22-dioxahexacyclo[18.2.2.01,14.02,11.05,10.015,20]tetracos-23-ene-7,8-diol
PubChem CID: 101316887
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| Compound Synonyms | Baccatin, 66107-60-6, FMQSPIDOGLAJKQ-GPFIYXOFSA-N, HY-N1047, AKOS040760941, CS-0016312 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC34CCC12CC4 |
| Np Classifier Class | Taraxerane triterpenoids |
| Deep Smiles | O[C@@H]C[C@@]C)[C@H]C[C@H]6O))C)C))CC[C@@][C@@H]6CC[C@@]C6OOC[C@H]6CCC)C)CC6)))))C=C6))))))C)))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC34CCC12OO4 |
| Classyfire Subclass | Sesterterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 894.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,5R,7R,8R,10S,11R,14S,15S)-2,6,6,10,14,17,17-heptamethyl-21,22-dioxahexacyclo[18.2.2.01,14.02,11.05,10.015,20]tetracos-23-ene-7,8-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H46O4 |
| Scaffold Graph Node Bond Level | C1=CC23OOC14CCCCC4C2CCC1C2CCCCC2CCC13 |
| Inchi Key | FMQSPIDOGLAJKQ-GPFIYXOFSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | baccatin |
| Esol Class | Poorly soluble |
| Functional Groups | CC=CC, CO, COOC |
| Compound Name | (2R,5R,7R,8R,10S,11R,14S,15S)-2,6,6,10,14,17,17-heptamethyl-21,22-dioxahexacyclo[18.2.2.01,14.02,11.05,10.015,20]tetracos-23-ene-7,8-diol |
| Exact Mass | 458.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 458.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H46O4/c1-23(2)12-13-28-14-15-29(33-32-28)26(6)10-8-19-24(3,4)22(31)18(30)16-25(19,5)20(26)9-11-27(29,7)21(28)17-23/h14-15,18-22,30-31H,8-13,16-17H2,1-7H3/t18-,19+,20-,21+,22+,25+,26-,27+,28?,29?/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@]4(C25C=CC6([C@H]4CC(CC6)(C)C)OO5)C)(C[C@H]([C@@H](C3(C)C)O)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Mannii (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Atoto (Plant) Rel Props:Reference:ISBN:9788172360481