(1S,3R,4S)-3-[(2E,4E,6E,8E,10Z,12S,17R,18S,19R,20E)-19-Carbamoyloxy-11,18-Dichloro-13,14,17-Trihydroxy-6,12-Dimethyl-15-Oxotricosa-2,4,6,8,10,20-Hexaenoyl]Oxy-4-Hydroxycyclohexane-1-Carboxylic Acid
[CAS# 126518-41-0]

Identification

• Name: (1S,3R,4S)-3-[(2E,4E,6E,8E,10Z,12S,17R,18S,19R,20E)-19-Carbamoyloxy-11,18-Dichloro-13,14,17-Trihydroxy-6,12-Dimethyl-15-Oxotricosa-2,4,6,8,10,20-Hexaenoyl]Oxy-4-Hydroxycyclohexane-1-Carboxylic Acid
• Synonyms: (1S,3R,4S)-3-[(2E,4E,6E,8E,10Z,12S,17R,18S,19R,20E)-19-Carbamoyloxy-11,18-Dichloro-13,14,17-Trihydroxy-6,12-Dimethyl-15-Oxo-Tricosa-2,4,6,8,10,20-Hexaenoyl]Oxy-4-Hydroxy-Cyclohexane-1-Carboxylic Acid; (1S,3R,4S)-3-[(2E,4E,6E,8E,10Z,12S,17R,18S,19R,20E)-19-Carbamoyloxy-11,18-Dichloro-13,14,17-Trihydroxy-6,12-Dimethyl-1,15-Dioxotricosa-2,4,6,8,10,20-Hexaenoxy]-4-Hydroxy-1-Cyclohexanecarboxylic Acid; (1S,3R,4S)-3-[(2E,4E,6E,8E,10Z,12S,17R,18S,19R,20E)-19-Carbamoyloxy-11,18-Dichloro-13,14,17-Trihydroxy-15-Keto-6,12-Dimethyl-Tricosa-2,4,6,8,10,20-Hexaenoyl]Oxy-4-Hydroxy-Cyclohexane-1-Carboxylic Acid
• Molecular Formula: C₃₃H₄₅Cl₂NO₁₁
• Molecular Weight: 702.62
• CAS Registry Number: 126518-41-0
• SMILES: [C@H]1(OC(=O)/C=C/C=C/C(=C/C=C/C=C(Cl)/[C@H](C(O)C(O)C(=O)C[C@@H](O)[C@H](Cl)[C@H](OC(=O)N)\C=C\CC)C)C)[C@@H](O)CC[C@@H](C1)C(=O)O
• InChI: 1S/C33H45Cl2NO11/c1-4-5-13-26(47-33(36)45)29(35)24(38)18-25(39)31(42)30(41)20(3)22(34)12-8-6-10-19(2)11-7-9-14-28(40)46-27-17-21(32(43)44)15-16-23(27)37/h5-14,20-21,23-24,26-27,29-31,37-38,41-42H,4,15-18H2,1-3H3,(H2,36,45)(H,43,44)/b8-6+,11-7+,13-5+,14-9+,19-10+,22-12-/t20-,21+,23+,24-,26-,27-,29+,30?,31?/m1/s1
• InChIKey: IWBADCVFZDCUTN-RYDLOJRTSA-N

Properties

• Density: 1.339g/cm³ (Cal.)
• Boiling point: 938.285°C at 760 mmHg (Cal.)
• Flash point: 521.256°C (Cal.)