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10-Deacetylbaccatin III

10-Deacetylbaccatin III structure

CAS No:
32981-86-5
Formula:
C29H36O10
Chemical Name:
10-Deacetylbaccatin III
Synonyms:
7,11-Methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one,12b-(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-,(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-;Tax-11-en-9-one,5β,20-epoxy-1,2α,4,7β,10β,13α-hexahydroxy-,4-acetate 2-benzoate;7,11-Methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one,12b-(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-,[2aR-(2aα,4β,4aβ,6β,9α,11α,12α,12aα,12bα)]-;(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-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one;10-Deacetylbaccatin III;10-Desacetylbaccatin III;NSC 251677;10β-Deacetylbaccatin III;10-Deacetylbaccatin;115509-92-7
Categories:
Pharmaceutical Intermediates > Antineoplastics

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Description

10-Deacetylbaccatin III is White Solid

10-Deacetylbaccatin III Basic Attributes

Molecular Weight：

544.59

Exact Mass：

544.59

EC Number：

418-680-6

NSC Number：

251677

HScode：

29329990

Characteristics

PSA：

160

XLogP3：

1.08180

Appearance：

white Powder

Density：

1.2007 (rough estimate)

Melting Point：

221-223 °C @ Solvent: Ethanol

Boiling Point：

717℃

Flash Point：

>110°(230°F)

Refractive Index：

1.624

Water Solubility：

H2O: INsoluble ;methanol: soluble , clear, colorless (5 mg + 0.1 mL MeOH)

Storage Conditions：

2-8°C

Specific rotation：

-44.5 º (c=1, methanol 25 ºC)

Safety Information

Packing level：

III

Hazard category：

6.1(b)

Transport codes：

1544

wgk germany：

hazard class code：

23/24/25

safety instructions：

45-38-36/37/39-28A-24/25

Marks：

GHS Classification：

|Danger|H301 (33.33%): Toxic if swallowed [Danger Acute toxicity, oral]|P201, P202, P260, P261, P264, P270, P271, P273, P280, P281, P301+P310, P302+P352, P304+P340, P305+P351+P338, P308+P313, P311, P312, P314, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 3 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

10-Deacetylbaccatin III Use and Manufacturing

A intermediate in the synthesis of Taxol and derivatives

Computed Properties

Molecular Weight:544.6
XLogP3:0.6
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:10
Rotatable Bond Count:5
Exact Mass:544.23084734
Monoisotopic Mass:544.23084734
Topological Polar Surface Area:160
Heavy Atom Count:39
Complexity:1090
Undefined Atom Stereocenter Count:9
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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