(4,4,6a,6b,8a,11,11,14b-Octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-yl) acetate
PubChem CID: 3580556
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| 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)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Multiflorane triterpenoids |
| Deep Smiles | CC=O)OCCCCCC6C)C))CCC=C6CCCC6C)CCCC6CCC)C)CC6)))))C)))))C)))))))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 910.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-yl) acetate |
| Prediction Hob | 0.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 9.4 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H52O2 |
| Scaffold Graph Node Bond Level | C1CCC2C3=C(CCC2C1)C1CCC2CCCCC2C1CC3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IQPSCJJRYFMIOC-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.90625 |
| Logs | -6.748 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 5.658 |
| Synonyms | Isomultiflorenyl acetic acid, (3S,6BS,8AR,12ar,12BS,14BS)-4,4,6b,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-icosahydropicen-3-yl acetic acid, isomultiflorenyl-acetate |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=C(C)C, COC(C)=O |
| Compound Name | (4,4,6a,6b,8a,11,11,14b-Octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-yl) acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -8.555249200000004 |
| Inchi | InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)22-12-15-32(9)25-20-27(2,3)16-17-29(25,6)18-19-31(32,8)23(22)10-11-24(30)28(26,4)5/h24-26H,10-20H2,1-9H3 |
| Smiles | CC(=O)OC1CCC2(C(C1(C)C)CCC3=C2CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Carboxylic acid esters |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Benincasa Hispida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all