Dispiro[furan-3(2H),2'(5'H)-furan-5',6''-[6H]naphtho[1,8-bc]furan]-2'',5(2''aH,4H)-dione, 5''a-[(acetyloxy)methyl]decahydro-2''a,7''-dimethyl-, (2'S,2''aS,5'R,5''aS,7''R,8''aR,8''bR)-
PubChem CID: 101592487
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| Compound Synonyms | 68961-02-4, Dispiro(furan-3(2H),2'(5'H)-furan-5',6''-(6H)naphtho(1,8-bc)furan)-2'',5(2''aH,4H)-dione, 5''a-((acetyloxy)methyl)decahydro-2''a,7''-dimethyl-, (2'S,2''aS,5'R,5''aS,7''R,8''aR,8''bR)-, Dispiro[furan-3(2H),2'(5'H)-furan-5',6''-[6H]naphtho[1,8-bc]furan]-2'',5(2''aH,4H)-dione, 5''a-[(acetyloxy)methyl]decahydro-2''a,7''-dimethyl-, (2'S,2''aS,5'R,5''aS,7''R,8''aR,8''bR)-, DTXSID501098736, Dispiro[furan-3(2H),2a(2)(5a(2)H)-furan-5a(2),6a(2)a(2)-[6H]naphtho[1,8-bc]furan]-2a(2)a(2),5(2a(2)a(2)aH,4H)-dione, 5a(2)a(2)a-[(acetyloxy)methyl]decahydro-2a(2)a(2)a,7a(2)a(2)-dimethyl-, (2a(2)S,2a(2)a(2)aS,5a(2)R,5a(2)a(2)aS,7a(2)a(2)R,8a(2)a(2)aR,8a(2)a(2)bR)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2(CCC3(CCC4CC(C)C5CCCC3C45)C2)C1 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | CC=O)OC[C@]CCC[C@][C@@H]6[C@H]OC5=O)))C[C@H][C@]%10CC[C@@]O5)COC=O)C5))))))))C)))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2(CCC3(CCC4OC(O)C5CCCC3C45)O2)CO1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 779.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H30O7 |
| Scaffold Graph Node Bond Level | O=C1CC2(CCC3(CCC4OC(=O)C5CCCC3C45)O2)CO1 |
| Inchi Key | CDZQQSWVKUGOFL-BOCYPRFXSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | leonitin |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, COC, COC(C)=O |
| Compound Name | Dispiro[furan-3(2H),2'(5'H)-furan-5',6''-[6H]naphtho[1,8-bc]furan]-2'',5(2''aH,4H)-dione, 5''a-[(acetyloxy)methyl]decahydro-2''a,7''-dimethyl-, (2'S,2''aS,5'R,5''aS,7''R,8''aR,8''bR)- |
| Exact Mass | 406.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 406.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H30O7/c1-13-9-15-17-19(3,18(25)28-15)5-4-6-21(17,12-26-14(2)23)22(13)8-7-20(29-22)10-16(24)27-11-20/h13,15,17H,4-12H2,1-3H3/t13-,15-,17+,19+,20+,21-,22-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@@]14CC[C@]5(O4)CC(=O)OC5)COC(=O)C)(C(=O)O2)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Leonotis Leonurus (Plant) Rel Props:Reference:ISBN:9788172362461 - 2. Outgoing r'ship
FOUND_INto/from Leonotis Nepetifolia (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362461