(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16S,17R,18R,19S,22S,23R,25R)-16,17-bis(acetyloxy)-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-{[(2R)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl (2S)-2-hydroxy-2-methylbutanoate

• ChemBase ID: 131334
• Molecular Formular: C41H63NO14
• Molecular Mass: 793.93722
• Monoisotopic Mass: 793.4248557
• SMILES: CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]2[C@@]1([C@@H]1[C@@H]([C@@H]([C@H]3[C@]4([C@]1(C2)O[C@@]3([C@H](CC4)OC(=O)[C@](C)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O
• Canonical SMILES: CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]4[C@]5([C@]1(C3)O[C@]4(O)[C@H](CC5)OC(=O)[C@](CC)(O)C)C)CN1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C
• InChI: InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19-,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41+/m0/s1
• InChIKey: HYTGGNIMZXFORS-MGYKWWNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16S,17R,18R,19S,22S,23R,25R)-16,17-bis(acetyloxy)-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-{[(2R)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0^2,^1^1.0^4,^9.0^1^5,^2^5.0^1^8,^2^3.0^1^9,^2^5]hexacosan-22-yl (2S)-2-hydroxy-2-methylbutanoate
• IUPAC Traditional name: (1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16S,17R,18R,19S,22S,23R,25R)-16,17-bis(acetyloxy)-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-{[(2R)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0^2,^1^1.0^4,^9.0^1^5,^2^5.0^1^8,^2^3.0^1^9,^2^5]hexacosan-22-yl (2S)-2-hydroxy-2-methylbutanoate
• Synonyms: Protoveratrine A; 原藜芦碱 A

Database IDs

• CAS Number: 143-57-7
• EC Number: 205-602-9
• MDL Number: MFCD00135586
• PubChem SID: 162225612
• PubChem CID: 8931

CALCULATED PROPERTIES

• Acid pKa: 10.794131
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): -0.59530663
• LogD (pH = 7.4): 1.1645716
• Log P: 1.8391392
• Molar Refractivity: 194.8209 cm^3
• Polarizability: 79.74207 Å^3
• Polar Surface Area: 218.82 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: FL5750100
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 1544
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 26/27/28
• Safety Statements: 22-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330
• GHS Precautionary statements: P260-P264-P280-P284-P302 + P350-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1544 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥80%

DETAILS

Sigma Aldrich - P4138

Other Notes
原藜芦碱 A 和 B 的混合物（约1:1）