Neoisostegane
PubChem CID: 442918
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| Compound Synonyms | Neoisostegane, 87084-98-8, CHEBI:7505, (9R,13R)-4,5,6,17,18-pentamethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(19),2,4,6,15,17-hexaen-10-one, 3a,4,13,13a-Tetrahydro-5,6,7,10,11-pentamethoxydibenzo(4,5:6,7)-cycloocta(1,2-c)furan-3(1H)-one, CHEMBL483208, (9R,13R)-4,5,6,17,18-pentamethoxy-11-oxatetracyclo(13.4.0.02,7.09,13)nonadeca-1(19),2,4,6,15,17-hexaen-10-one, C10707, UAFHDDGMOVOBAW-DZGCQCFKSA-N, DTXSID201007328, Dibenzo(4,5:6,7)cycloocta(1,2-c)furan-1(3H)-one, 3a,4,13,13a-tetrahydro-6,7,10,11,12-pentamethoxy-, stereoisomer, Q27107513, 6,7,10,11,12-Pentamethoxy-3a,4,13,13a-tetrahydrodibenzo[4,5:6,7]cycloocta[1,2-c]furan-1(3H)-one |
|---|---|
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 598.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9R,13R)-4,5,6,17,18-pentamethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(19),2,4,6,15,17-hexaen-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C23H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UAFHDDGMOVOBAW-DZGCQCFKSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -4.718 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.092 |
| Compound Name | Neoisostegane |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 414.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 414.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.637314800000001 |
| Inchi | InChI=1S/C23H26O7/c1-25-18-7-12-6-13-11-30-23(24)15(13)8-17-16(14(12)9-19(18)26-2)10-20(27-3)22(29-5)21(17)28-4/h7,9-10,13,15H,6,8,11H2,1-5H3/t13-,15+/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1)C[C@H]3COC(=O)[C@@H]3CC4=C(C(=C(C=C42)OC)OC)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Apocynum Venetum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Steganotaenia Araliacea (Plant) Rel Props:Source_db:cmaup_ingredients