Isoadiantone
PubChem CID: 3041569
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| Compound Synonyms | Isoadiantone, 54352-47-5, 1-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]ethanone, (+)-Isoadiantone, 1-((3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethylicosahydro-1H-cyclopenta[a]chrysen-3-yl)ethan-1-one, BRN 2061836, A'-Neo-30-norgammaceran-22-one, (21-beta)-, DTXSID80969444, AKOS040748595, 1-(5a,5b,8,8,11a,13b-Hexamethylicosahydro-1H-cyclopenta[a]chrysen-3-yl)ethan-1-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Np Classifier Class | Hopane and Moretane triterpenoids |
| Deep Smiles | CC=O)[C@@H]CC[C@][C@H]5CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C)))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Classyfire Subclass | Oxosteroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 1-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]ethanone |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H48O |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Inchi Key | DCBAVUVLEYSTPU-ZTPVQENVSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | isoadiantone |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O |
| Compound Name | Isoadiantone |
| Exact Mass | 412.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 412.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H48O/c1-19(30)20-11-16-26(4)21(20)12-17-28(6)23(26)9-10-24-27(5)15-8-14-25(2,3)22(27)13-18-29(24,28)7/h20-24H,8-18H2,1-7H3/t20-,21-,22-,23+,24+,26-,27-,28+,29+/m0/s1 |
| Smiles | CC(=O)[C@@H]1CC[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 |
| 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 Adiantum Caudatum (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Adiantum Incisum (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172363130 - 3. Outgoing r'ship
FOUND_INto/from Adiantum Pedatum (Plant) Rel Props:Reference:ISBN:9788172362089