Also known as:
183133-94-0, (2ar,4s,4as,6r,9s,11s,12s,12ar,12bs)-12b-(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-9,11-dihydroxy-4,6-dimethoxy-4a,8,13,13-tetramethyl-7,11-methano-5h-cyclodeca[3,4]benz[1,2-b]oxet-5-one, [(1s,2s,3r,4s,7r,9s,10s,12r,15s)-4-acetyloxy-1,15-dihydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate, 7,10-meo-10-dab, Schembl7509209, 7,10-dimethoxy-10-dabiii
Molecular Formula
C31H40O10
Molecular Weight
572.6 g/mol
InChI Key
MGJMLMORVVDLIU-VHLOTGQHSA-N
2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
2.1.2 InChI
InChI=1S/C31H40O10/c1-16-19(33)14-31(36)26(40-27(35)18-11-9-8-10-12-18)24-29(5,25(34)23(38-7)22(16)28(31,3)4)20(37-6)13-21-30(24,15-39-21)41-17(2)32/h8-12,19-21,23-24,26,33,36H,13-15H2,1-7H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1
2.1.3 InChI Key
MGJMLMORVVDLIU-VHLOTGQHSA-N
2.1.4 Canonical SMILES
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC)C)OC
2.1.5 Isomeric SMILES
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC)C)OC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms
1. 183133-94-0
2. (2ar,4s,4as,6r,9s,11s,12s,12ar,12bs)-12b-(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-9,11-dihydroxy-4,6-dimethoxy-4a,8,13,13-tetramethyl-7,11-methano-5h-cyclodeca[3,4]benz[1,2-b]oxet-5-one
3. [(1s,2s,3r,4s,7r,9s,10s,12r,15s)-4-acetyloxy-1,15-dihydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] Benzoate
4. 7,10-meo-10-dab
5. Schembl7509209
6. 7,10-dimethoxy-10-dabiii
7. Dtxsid301098192
8. Bcp06123
9. Ex-a3599
10. Mfcd23100710
11. Akos025401902
12. Zinc137214757
13. Ac-27007
14. Ds-12027
15. Cs-0022604
16. F12858
17. A880845
2.3 Create Date
3 Chemical and Physical Properties
| Molecular Weight |
572.6 g/mol |
| Molecular Formula |
C31H40O10
|
| XLogP3 | 1.7 |
|---|
| Hydrogen Bond Donor Count | 2 |
|---|
| Hydrogen Bond Acceptor Count | 10 |
|---|
| Rotatable Bond Count | 7 |
|---|
| Exact Mass | 572.26214747 g/mol |
|---|
| Monoisotopic Mass | 572.26214747 g/mol |
|---|
| Topological Polar Surface Area | 138 Ų |
|---|
| Heavy Atom Count | 41 |
|---|
| Formal Charge | 0 |
|---|
| Complexity | 1120 |
|---|
| Isotope Atom Count | 0 |
|---|
| Defined Atom Stereocenter Count | 9 |
|---|
| Undefined Atom Stereocenter Count | 0 |
|---|
| Defined Bond Stereocenter Count | 0 |
|---|
| Undefined Bond Stereocenter Count | 0 |
|---|
| Covalently Bonded Unit Count | 1 |
|---|
