NCGC00180812-03_C26H28O9_1H,3H-Oxireno[c]pyrano[4'',3'':2',3']furo[3',4':5,6]naphtho[1,2-d]pyran-3,8,10(6H,9aH)-trione, 12-(3-furanyl)-4,4a,8a,12,12a,13,14,14a-octahydro-7-hydroxy-6,6,8a,12a-tetramethyl-, (4aS,8aR,8bR,9aS,12S,12aS,14bR)-
PubChem CID: 23757093
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| Compound Synonyms | MEGxp0_000286, ACon0_000554, ACon1_000172, NCGC00180812-01, NCGC00180812-03, NCGC00180812-03_C26H28O9_1H,3H-Oxireno[c]pyrano[4'',3'':2',3']furo[3',4':5,6]naphtho[1,2-d]pyran-3,8,10(6H,9aH)-trione, 12-(3-furanyl)-4,4a,8a,12,12a,13,14,14a-octahydro-7-hydroxy-6,6,8a,12a-tetramethyl-, (4aS,8aR,8bR,9aS,12S,12aS,14bR)- |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | SNGHLUWTFLYPMT-OEZBNQCDSA-N |
| Fcsp3 | 0.6538461538461539 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Compound Name | NCGC00180812-03_C26H28O9_1H,3H-Oxireno[c]pyrano[4'',3'':2',3']furo[3',4':5,6]naphtho[1,2-d]pyran-3,8,10(6H,9aH)-trione, 12-(3-furanyl)-4,4a,8a,12,12a,13,14,14a-octahydro-7-hydroxy-6,6,8a,12a-tetramethyl-, (4aS,8aR,8bR,9aS,12S,12aS,14bR)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.173 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 484.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,7S,13R,14R,16S,19S,20S)-19-(furan-3-yl)-11-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docos-10-ene-5,12,17-trione |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -3.6585204857142872 |
| Inchi | InChI=1S/C26H28O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,19-20,28H,5,7,9,11H2,1-4H3/t13?,14-,19-,20+,23-,24-,25-,26+/m0/s1 |
| Smiles | C[C@@]12CCC3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C(=C6[C@@]37COC(=O)C[C@@H]7OC6(C)C)O)C |
| Xlogp | 1.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C26H28O9 |
- 1. Outgoing r'ship
FOUND_INto/from Dictamnus Dasycarpus (Plant) Rel Props:Source_db:cmaup_ingredients