Shanghai Daishang Chemical

CAS 183133-94-0

Chemistry, 1 End Use API, 12 Related Intermediates

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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

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CAS Number

32981-85-4

End Use API

Docetaxel

About the Company

Shanghai Daishang Chemical Co., Ltd. established in January 2005, sticking to the guiding principle "Tech...

Shanghai Daishang Chemical Co., Ltd. established in January 2005, sticking to the guiding principle "Technical innovation, Quality Orientation", we practice best of technology innovation, optimized management and robust service system for our customers. Daishang Chem is specialized in the researching, manufacturing, sales and marketing of API & Its Intermediates as well as other Fine Chemicals, taking great advantages of professional and proficient staff, based on three chemical manufacturing sites and one GMP manufacturing workshops in Liaoning, Henan and Zhejiang provinces, and one R&D laboratory in Zhangjiang Hi-tech Park.

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