Pyren-1-Ylmethyl (2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-Hydroxy-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[a]Phenanthren-17-Yl]Propanoate
[CAS# 105344-74-9]

Identification

• Name: Pyren-1-Ylmethyl (2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-Hydroxy-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[a]Phenanthren-17-Yl]Propanoate
• Synonyms: (2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-Hydroxy-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Propanoic Acid 1-Pyrenylmethyl Ester; (2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-Hydroxy-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Propionic Acid Pyren-1-Ylmethyl Ester; (3Beta,20S)-1-Pyrenylmethyl 3-Hydroxypregn-5-Ene-20-Carboxylate
• Molecular Formula: C₃₉H₄₄O₃
• Molecular Weight: 560.77
• CAS Registry Number: 105344-74-9
• SMILES: [C@@H]8(CC[C@]6(C(=CC[C@H]7[C@@H]5CC[C@H]([C@H](C)C(=O)OCC1=C2C=CC3=CC=CC4=CC=C(C=C1)C2=C34)[C@@]5(C)CC[C@H]67)C8)C)O
• InChI: 1S/C39H44O3/c1-23(32-15-16-33-31-14-12-28-21-29(40)17-19-38(28,2)34(31)18-20-39(32,33)3)37(41)42-22-27-10-9-26-8-7-24-5-4-6-25-11-13-30(27)36(26)35(24)25/h4-13,23,29,31-34,40H,14-22H2,1-3H3/t23-,29-,31-,32+,33-,34-,38-,39+/m0/s1
• InChIKey: BFDQVXIPKDENNQ-GDCGSMJISA-N

Properties

• Density: 1.22g/cm³ (Cal.)
• Boiling point: 697.578°C at 760 mmHg (Cal.)
• Flash point: 261.262°C (Cal.)