WITHANOLIDE D(P)

Iupac Name：(1S,2R,6S,7R,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

CAS No.: 30655-48-2

Molecular Weight：470.59772

Modify Date.: 2022-11-03 04:49

Request For Quotation

1. Names and Identifiers

1.1 Name: WITHANOLIDE D(P)
1.2 Synonyms: (20R)-4β,20-Dihydroxy-5β,6β-epoxy-20-[(R)-2,3-dihydro-4,5-dimethyl-6-oxo-6H-pyran-2-yl]pregna-2-ene-1-one (20R,22R)-4β,20-Dihydroxy-5β,6β:22,26-diepoxyergosta-2,24-diene-1,26-dione (22R)-5,6β-Epoxy-4β,20,22-trihydroxy-1-oxo-5β-ergosta-2,24-dien-26-oic acid δ-lactone (4Β,5Β,6Β,22R)-4,20-Dihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione (4β,5β,6β,22R)-5,6-Epoxy-4,20,22-trihydroxy-1-oxoergosta-2,24-dien-26-oic acid, δ-lactone 4,20-Dihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione 4β,20α-dihydroxy-1-oxo-5β,6β-epoxy-20S,22R-witha-2,24-dienolide Ergosta-2,24-diene-1,26-dione, 5,6:22,26-diepoxy-4,20-dihydroxy- Ergosta-2,24-diene-1,26-dione, 5,6:22,26-diepoxy-4,20-dihydroxy-, (4Β,5Β,6Β,22R)- South Africa drunk tomato extract South African aubergine extract South African drunk eggplant extract Withanolide Withanolide D

1.3 CAS No.: 30655-48-2

1.4 CID: 161671

1.5 Molecular Formula: C28H38O6 (isomer)

1.6 Inchi: InChI=1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19-,21-,22+,23+,25-,26-,27+,28+/m0/s1

1.7 InChkey: SASUFNRGCZMRFD-JCUIILOWSA-N

1.8 Canonical Smiles: CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)O)C

1.9 Isomers Smiles: CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)C

2. Properties

2.1 Density: 1.28

2.1 Melting point: 253-255 °C

2.1 Boiling point: 663.7°Cat760mmHg

2.1 Refractive index: 1.599

2.1 Flash Point: 220.3°C

2.1 Precise Quality: 470.26700

2.1 PSA: 96.36000

2.1 logP: 3.49540

2.1 pKa: 13.49±0.70(Predicted)

3. Use and Manufacturing

3.1 Definition: ChEBI: A withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by hydroxy groups at positions 4 and 22 (the 4beta,5beta,6beta,22R stereoisomer). Isolated from Tuboapsicum anomalum and Withania somnifera, it exhibits cytotoxic activity. WITHANOLIDE D(P)Supplier

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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5. Synthesis Route

30655-48-2Total: 20 Synthesis Route

145-13-1 364 Suppliers

30655-48-2 8 Suppliers

Literatures:
Gamoh, Keiji; Hirayama, Masao; Ikekawa, Nobuo Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984 , # 3 p. 449 - 454
Yield: null

90525-29-4

30655-48-2 8 Suppliers

90525-21-6

30655-48-2 8 Suppliers

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6. Precursor and Product

precursor:

90582-08-4

90582-06-2

90582-07-3

90540-49-1

90525-22-7

90525-18-1

90525-27-2

90525-26-1

90525-21-6

90525-20-5

90525-25-0

79240-65-6

90540-50-4

59042-34-1

90525-29-4

90525-24-9

145-13-1

90525-23-8

90525-19-2

90525-28-3

View all

7. Other Information

7.0 Definition: ChEBI: A withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by hydroxy groups at positions 4 and 22 (the 4beta,5beta,6beta,22R stereoisomer). Isolated from Tubo apsicum anomalum and Withania somnifera, it exhibits cytotoxic activity.

8. Computational chemical data

Molecular Weight: 470.59772g/mol
Molecular Formula: C₂₈H₃₈O₆
Compound Is Canonicalized: True
XLogP3-AA: 3.1
Exact Mass: 470.26683893
Monoisotopic Mass: 470.26683893
Complexity: 1030
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 96.4
Heavy Atom Count: 34
Defined Atom Stereocenter Count: 11
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB4OAAAAAAAAAAAAAAAEgAAAYAAAAAwYIEABIAAAGDAAAAAGgAACAAAD1SggAICCAAABgCIAqDSCAAAAAAgAAAICAEAAEgBFBYAIQACUAAF4AALMYOKyPCPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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