Sclarene
PubChem CID: 11323257
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| Compound Synonyms | Sclarene, (+)-sclarene, Iso-biformene, 511-02-4, 95E3AV9Y7E, Sclaren, labda-8(17),13(16),14-triene, UNII-95E3AV9Y7E, CHEBI:64281, (4aS,8S,8aS)-4,4,8a-trimethyl-7-methylidene-8-(3-methylidenepent-4-enyl)-2,3,4a,5,6,8-hexahydro-1H-naphthalene, Naphthalene, decahydro-1,1,4a-trimethyl-6-methylene-5-(3-methylene-4-penten-1-yl)-, (4aS,5S,8aS)-, Delta(8,17.13,16.14)-labdatriene, (4aS,5S,8aS)-1,1,4a-trimethyl-6-methylene-5-(3-methylenepent-4-en-1-yl)decahydronaphthalene, Labda-8(20),13(16),14-triene, DTXSID301046577, Naphthalene, decahydro-1,1,4a-trimethyl-6-methylene-5-(3-methylene-4-pentenyl)-, [4aS-(4a.alpha.,5.alpha.,8a.beta.)]-, Naphthalene, decahydro-1,1,4a-trimethyl-6-methylene-5-(3-methylene-4-pentenyl)-, (4aS-(4aalpha,5alpha,8abeta))- |
|---|---|
| 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 | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | C=CC=C)CC[C@H]C=C)CC[C@@H][C@]6C)CCCC6C)C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CCCCC2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 412.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aS,8S,8aS)-4,4,8a-trimethyl-7-methylidene-8-(3-methylidenepent-4-enyl)-2,3,4a,5,6,8-hexahydro-1H-naphthalene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H32 |
| Scaffold Graph Node Bond Level | C=C1CCC2CCCCC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KYLKKZSVPLUGCC-CMKODMSKSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7 |
| Logs | -5.686 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.719 |
| Synonyms | sclarene |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, C=CC(=C)C |
| Compound Name | Sclarene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.25 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.25 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 272.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.990351199999998 |
| Inchi | InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,17-18H,1-3,8-14H2,4-6H3/t17-,18-,20+/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CCC(=C)C=C)(C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
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