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Substance Name: 4-Morpholineacetic acid, alpha-methyl-, 3-ethenyldodecahydro-1-oxo-3,4a,7,7,10a-pentamethyl-6,10,10b-trihydroxy-1H-naphtho(2,1-b)pyran-5-yl ester, hydrochloride, hydrate (4:5:4)
RN: 115076-72-7
InChIKey: XMGQGZLITFRKAB-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C27-H43-N-O8.5/4Cl-H.H2-O

Molecular Weight

  • 2220.8473
 
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Names and Synonyms

  • 4-Morpholineacetic acid, alpha-methyl-, 3-ethenyldodecahydro-1-oxo-3,4a,7,7,10a-pentamethyl-6,10,10b-trihydroxy-1H-naphtho(2,1-b)pyran-5-yl ester, hydrochloride, hydrate (4:5:4)

Registry Numbers

CAS Registry Number

  • 115076-72-7

System Generated Number

  • 0115076727

Molecular Formulas

Molecular Formula

  • C27-H43-N-O8.5/4Cl-H.H2-O

Molecular Formula Fragments

  • C27-H43-N-O8
  • Cl-H
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/4C27H43NO8.5ClH/c4*1-8-24(5)15-18(30)27(33)25(6)17(29)9-10-23(3,4)20(25)19(31)21(26(27,7)36-24)35-22(32)16(2)28-11-13-34-14-12-28;;;;;/h4*8,16-17,19-21,29,31,33H,1,9-15H2,2-7H3;5*1H

InChIKey

XMGQGZLITFRKAB-UHFFFAOYSA-N

Smiles

CC(C(=O)OC1C(C2C(CCC(C2(C3(C1(OC(CC3=O)(C)C=C)C)O)C)O)(C)C)O)N4CCOCC4.CC(C(=O)OC1C(C2C(CCC(C2(C3(C1(OC(CC3=O)(C)C=C)C)O)C)O)(C)C)O)N4CCOCC4.CC(C(=O)OC1C(C2C(CCC(C2(C3(C1(OC(CC3=O)(C)C=C)C)O)C)O)(C)C)O)N4CCOCC4.CC(C(=O)OC1C(C2C(CCC(C2(C3(C1(OC(CC3=O)(C)C=C)C)O)C)O)(C)C)O)N4CCOCC4.Cl.Cl.Cl.Cl.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 30mg/kg (30mg/kg)   Journal of Medicinal Chemistry. Vol. 31, Pg. 1872, 1988.