CAS 183133-94-0

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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

1 2D Structure

CAS 183133-94-0

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

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₄₀O₁₀
Molecular Weight	572.6 g/mol
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 Å²
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