Baccatin III

Catalog Number	ACM27548932-2
CAS Number	27548-93-2
Structure
IUPAC Name	[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-Diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Molecular Weight	586.63
Molecular Formula	C31H38O11
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)O)C)OC(=O)C
InChI	InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1
InChI Key	OVMSOCFBDVBLFW-VHLOTGQHSA-N
Melting Point	229-234 ℃
Purity	98%+(HPLC)
Solubility	Soluble in ethanol and dichloromethane, slightly soluble in acetonitrile.
Appearance	White crystalline powder
Storage	Store at 4 °C, sealed, away from light (valid for 2 years under this condition).
Complexity	1200
Exact Mass	586.24141202
Heavy Atom Count	42
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)O)C)OC(=O)C
Monoisotopic Mass	586.24141202
Topological Polar Surface Area	166Ų

Custom Q&A

What is the chemical formula of Baccatine III?

The chemical formula of Baccatine III is C31H38O11.

What is the melting point of Baccatine III?

The melting point of Baccatine III is 229-234 °C.

What is the boiling point of Baccatine III?

The boiling point of Baccatine III is estimated to be 562.81°C.

How soluble is Baccatine III in DMSO?

Baccatine III is soluble in DMSO at 125 mg/mL (213.08 mM), but ultrasonic assistance may be needed.

What is the stability of Baccatine III?

Baccatine III has a 4-year shelf life.

What is the hazard class of Baccatine III?

Baccatine III is classified as HazardClass 6.1(b).

What is the primary usage of Baccatine III?

Baccatine III is a precursor to Paclitaxel, a neoplasm inhibitor used in the treatment of ovarian and breast cancers.

How is Baccatine III defined in ChEBI?

Baccatine III is defined in ChEBI as a tetracyclic diterpenoid isolated from plant species of the genus Taxus.

What safety statement is associated with Baccatine III?

The safety statement for Baccatine III includes risk statements 45-46-22-36/37/38-48/20/22 and safety statements 53-22-26-36/37/39-45-24/25.

What is the storage temperature recommendation for Baccatine III?

Baccatine III should be sealed in dry conditions and stored in a freezer at temperatures under -20°C.

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