[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,42S,48S,51S,56R)-21,24-Bis(2-amino-2-oxoethyl)-6-carbamoyl-56-(glycylamino)-9-(4-hydroxybenzyl)-51-(hydroxymethyl)-48-isobutyl-27,30-dimethyl-8,11,14,20,23,2 6,29,32,35,41,47,50,53,55-tetradecaoxo-3,4,58,59-tetrathia-7,10,13,19,22,25,28,31,34,40,46,49,52,54-tetradecaazapentacyclo[31.20.7.0^15,19.0^36,40.0^42,46]hexacont-12-yl]acetic acid
[CAS# 705300-84-1]

Identification

• Name: [(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,42S,48S,51S,56R)-21,24-Bis(2-amino-2-oxoethyl)-6-carbamoyl-56-(glycylamino)-9-(4-hydroxybenzyl)-51-(hydroxymethyl)-48-isobutyl-27,30-dimethyl-8,11,14,20,23,2 6,29,32,35,41,47,50,53,55-tetradecaoxo-3,4,58,59-tetrathia-7,10,13,19,22,25,28,31,34,40,46,49,52,54-tetradecaazapentacyclo[31.20.7.0^15,19.0^36,40.0^42,46]hexacont-12-yl]acetic acid
• Synonyms: a-Conotoxin PnIA; α-Conotoxin PnIA
• Molecular Formula: C₆₅H₉₄N₁₉O₂₂S₄
• Molecular Weight: 1622.82
• CAS Registry Number: 705300-84-1
• SMILES: C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N[C@@H](CSSC[C@@H](C(=O)N3)NC(=O)CN)C(=O)N[C@H](C(=O)N1)C)CC(C)C)CO)C(=O)N)CC6=CC=C(C=C6)O)CC(=O)O)CC(=O)N)CC(=O)N
• InChI: 1S/C65H95N19O22S4/c1-29(2)18-37-63(104)84-17-7-10-46(84)65(106)83-16-6-9-45(83)62(103)81-42-27-110-108-26-41(72-49(89)23-66)59(100)80-43(60(101)78-39(24-85)57(98)76-37)28-109-107-25-40(51(69)92)79-54(95)34(19-32-11-13-33(86)14-12-32)74-56(97)36(22-50(90)91)75-61(102)44-8-5-15-82(44)64(105)38(21-48(68)88)77-55(96)35(20-47(67)87)73-53(94)31(4)70-52(93)30(3)71-58(42)99/h11-14,29-31,34-46,85-86H,5-10,15-28,66H2,1-4H3,(H2,67,87)(H2,68,88)(H2,69,92)(H,70,93)(H,71,99)(H,72,89)(H,73,94)(H,74,97)(H,75,102)(H,76,98)(H,77,96)(H,78,101)(H,79,95)(H,80,100)(H,81,103)(H,90,91)/t30-,31-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
• InChIKey: VUVGEYBNLLGGBG-MVPSLEAZSA-N

Properties

• Density: 1.5±0.1g/cm³ (Cal.)
• Boiling point: 2110.8±65.0°C at 760 mmHg (Cal.)
• Flash point: 1230.4±34.3°C (Cal.)
• Refractive index: 1.678 (Cal.)
• solubility: Soluble to 5 mg/ml in water