Butyrospermol acetate
PubChem CID: 6427349
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| Compound Synonyms | Butyrospermol acetate, [(5R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate, ((5R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-3-yl) acetate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Lanostane, Tirucallane and Euphane triterpenoids |
| Deep Smiles | CC=CCCC[C@@H]CC[C@][C@@]5C)CCCC6=CC[C@@H]C6C)CCCC6C)C))OC=O)C)))))))))))))))C)))))C)))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 860.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(5R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H52O2 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCC3CCC2C2CCCCC2C1 |
| Inchi Key | LJPRHQWBGLMFJJ-XBUARUJWSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | butyrospermol acetate |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, COC(C)=O |
| Compound Name | Butyrospermol acetate |
| Exact Mass | 468.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 468.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C32H52O2/c1-21(2)11-10-12-22(3)24-15-19-32(9)26-13-14-27-29(5,6)28(34-23(4)33)17-18-30(27,7)25(26)16-20-31(24,32)8/h11,13,22,24-25,27-28H,10,12,14-20H2,1-9H3/t22?,24-,25?,27-,28?,30?,31-,32+/m0/s1 |
| Smiles | CC(CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CCC3C2=CC[C@@H]4C3(CCC(C4(C)C)OC(=O)C)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Maclura Cochinchinensis (Plant) Rel Props:Reference:ISBN:9770972795006