(6S,9S,14R,17S,18R,19S)-12-Ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.1^2,6.0^1,11.0^3,9.0^14,18]icos-19-yl benzoate
[CAS# 99759-48-5]

Identification

• Name: (6S,9S,14R,17S,18R,19S)-12-Ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.1^2,6.0^1,11.0^3,9.0^14,18]icos-19-yl benzoate
• Synonyms: 6-Benzoylheteratisine; 6-O-Benzoylheteratisine; 8H-13,3,6a-Ethanylylidene-7,10-methanooxepino(3,4-i)-1-benzazocin-8-one, tetradecahydro-14-(benzoyloxy)-1-ethyl-12a-hydroxy-6-methoxy-3-methyl-, (3R-(3-α,6-β,6a-α,7-β,7a-α,10-β,12a-α,13-α,13a-β,14S*,15R*))-
• Molecular Formula: C₂₉H₃₇NO₆
• Molecular Weight: 495.61
• CAS Registry Number: 99759-48-5
• SMILES: O=C(O[C@@H]5C2C1N(C[C@]6(C)CC[C@H](OC)C1(C4C3C(=O)O[C@@H](CC[C@]23O)C4)[C@H]56)CC)c7ccccc7
• InChI: 1S/C29H37NO6/c1-4-30-15-27(2)12-11-19(34-3)29-18-14-17-10-13-28(33,20(18)26(32)35-17)21(24(29)30)22(23(27)29)36-25(31)16-8-6-5-7-9-16/h5-9,17-24,33H,4,10-15H2,1-3H3/t17-,18?,19-,20?,21?,22+,23+,24?,27-,28+,29?/m0/s1
• InChIKey: XVVZJDDPRFFKTQ-UPWHZOCASA-N

Properties

• Density: 1.327g/cm³ (Cal.)
• Boiling point: 645.865°C at 760 mmHg (Cal.)
• Flash point: 344.407°C (Cal.)