5522-73-6 ((17S,18S)-12-乙烯基-7-乙基-18-(3-甲氧基-3-氧代丙基)-3,8,13,17-四甲基-17,18-二氢卟啉-2-羧酸甲酯,methyl (17S,18S)-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-2-carboxylate)

CAS号:
5522-73-6
中文名称:
(17S,18S)-12-乙烯基-7-乙基-18-(3-甲氧基-3-氧代丙基)-3,8,13,17-四甲基-17,18-二氢卟啉-2-羧酸甲酯
英文名称:
methyl (17S,18S)-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-2-carboxylate
分子式:
C34H38N4O4
分子量:
566.689928531647

(17S,18S)-12-乙烯基-7-乙基-18-(3-甲氧基-3-氧代丙基)-3,8,13,17-四甲基-17,18-二氢卟啉-2-羧酸甲酯(5522-73-6)名称与标识符

名称

英文别名:
methyl (17S,18S)-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-2-carboxylate;(7S,8S)-13-Ethenyl-18-ethyl-7,8-dihydro-3-(methoxycarbonyl)-2,8,12,17-tetramethyl-21H,23H-porphine-7-propanoic Acid Methyl Ester;Chlorine f Dimethyl Ester;Rhodochlorin XV Dimethyl Ester;Rhodochlorine Dimethyl Ester;(-)-Aristophyll A;aristophyll A;

标识符

InChIKey:
NKTGSHCJJZKJTR-XVMIYXMRSA-N
Inchi:
1S/C34H38N4O4/c1-9-21-17(3)24-13-25-19(5)23(11-12-32(39)41-7)30(37-25)16-31-33(34(40)42-8)20(6)27(38-31)15-29-22(10-2)18(4)26(36-29)14-28(21)35-24/h9,13-16,19,23,35,38H,1,10-12H2,2-8H3/b24-13-,25-13?,26-14?,27-15?,28-14-,29-15-,30-16-,31-16?
SMILES:
CCC1C2=NC(=CC3=C(C=C)C(C)=C(C=C4C(C)C(CCC(OC)=O)C(C=C5C(C(OC)=O)=C(C)C(=C2)N5)=N4)N3)C=1C

(17S,18S)-12-乙烯基-7-乙基-18-(3-甲氧基-3-氧代丙基)-3,8,13,17-四甲基-17,18-二氢卟啉-2-羧酸甲酯(5522-73-6)物化性质

实验特性

  • PSA : 105.14
  • 沸点 : 898.6±60.0 °C(Predicted)
  • 熔点 : 261-262 °C
  • 密度 : 1.180±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算特性

  • 精确分子量 : 566.28954
  • 氢键供体数量 : 2
  • 氢键受体数量 : 8
  • 重原子数量 : 42
  • 疏水参数计算参考值(XlogP) : 4.282