Hop-21-ene
PubChem CID: 12310623
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| Compound Synonyms | 1615-92-5, hop-21-ene, hop-21(22)-ene, (3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-ylidene-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysene, DTXSID80487234, CHEBI:132464 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C1CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Hopane and Moretane triterpenoids |
| Deep Smiles | CC=CCC[C@][C@H]5CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C)))))C)))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2C1CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Hopanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 752.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-ylidene-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50 |
| Scaffold Graph Node Bond Level | C=C1CCC2C1CCC1C2CCC2C3CCCCC3CCC21 |
| Inchi Key | CBZFLMNNXKRPHN-DRTOFSRZSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | hop-21-ene |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=C(C)C |
| Compound Name | Hop-21-ene |
| Exact Mass | 410.391 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.391 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 410.7 |
| 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/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h22-25H,9-19H2,1-8H3/t22-,23-,24+,25+,27-,28-,29+,30+/m0/s1 |
| Smiles | CC(=C1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)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 Araiostegia Divaricata (Plant) Rel Props:Reference:ISBN:9788185042084