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3-O-Acetyl-16alpha-hydroxytrametenolic acid | 168293-13-8

Product name:3-O-Acetyl-16alpha-hydroxytrametenolic acid

CAS No:168293-13-8
MF:C32H50O5
MW:514.7364
CID:220086
PubChem ID:15226712
Introduction
3-o-acetyl-16 α- Hydroxytrimetenolic acid (compound 3) is a terpenoid in Poria cocos, which has antioxidant \ anticancer activities
Names and Identifiers
  • Lanosta-8,24-dien-21-oicacid, 3-(acetyloxy)-16-hydroxy-, (3b,16a)-
  • 3-O-Acetyl-16a-hydroxytrametenolic acid
  • 3-O-Acetyl-16 alpha-hydroxytrametenolic acid
  • 3-O-Acetyl-16α-hydroxytrametenolic acid
  • 3-0-Acetgl-162-hgdr0xgtrametenolicacid
  • Trametenolic acid, 3-O-acetyl-16-alpha-hydroxy-
  • 3-O-Acetyl-16alpha-hydroxytrametenolic acid
  • (2R)-2-[(3S,10S,13R,14R,16R,17R)-3-Acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,
  • FT-0775457
  • PD125373
  • 2-(3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoic acid
  • 168293-13-8
  • HY-N2994
  • 3-O-Acetyl-16
  • CS-0023652
  • AKOS032946037
  • CHEBI:198704
  • A-hydroxytrametenolic acid
  • MS-29564
  • (2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
  • PD125372
  • Formipinic acid C
  • InChIKey:SRDNLMOBFKJOSD-COLBUHOESA-N
  • Inchi:1S/C32H50O5/c1-19(2)10-9-11-21(28(35)36)27-24(34)18-32(8)23-12-13-25-29(4,5)26(37-20(3)33)15-16-30(25,6)22(23)14-17-31(27,32)7/h10,21,24-27,34H,9,11-18H2,1-8H3,(H,35,36)/t21-,24-,25?,26+,27+,30-,31-,32+/m1/s1
  • SMILES:O([H])[C@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])C3C([H])([H])C([H])([H])C4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C=3C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])[C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])/C(/[H])=C(\C([H])([H])[H])/C([H])([H])[H])OC(C([H])([H])[H])=O
Chemical and Physical Properties

Computed Properties

  • Exact Mass: 514.7g/mol
  • Surface Charge: 0
  • XLogP3: 6.7
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 5
  • Rotatable Bond Count: 7
  • Monoisotopic Mass: 514.365825g/mol
  • Monoisotopic Mass: 514.365825g/mol
  • Topological Polar Surface Area: 83.8Ų
  • Heavy Atom Count: 37
  • Complexity: 1000
  • Isotope Atom Count: 0
  • Defined Atom Stereocenter Count: 7
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Covalently-Bonded Unit Count: 1

Experimental Properties

  • Boiling Point: 606.9±55.0 °C at 760 mmHg
  • Melting Point: >300 ºC
  • Vapor Pressure: 0.0±3.9 mmHg at 25°C
  • Flash Point: 185.1±25.0 °C
  • Solubility: Insuluble (1.1E-5 g/L) (25 ºC),
  • Color/Form: Powder
  • Density: 1.11±0.1 g/cm3 (20 ºC 760 Torr),
Security Information
  • Safety Instruction:H303 may be harmful by ingestion +h313 may be harmful by skin contact +h2413 may be harmful by inhalation
  • Hazard Statement:H303 may be harmful by ingestion +h313 may be harmful by skin contact +h2413 may be harmful by inhalation
  • Warning Statement:P264 wash thoroughly after treatment +p280 wear protective gloves / wear protective clothing / wear protective eye masks / wear protective masks +p305 if in eyes +p351 rinse carefully with water for a few minutes +p338 remove contact lenses (if any) and easy to operate, continue rinsing +p337 if eye irritation persists +p2393 get medical advice / care
  • Storage Condition:4 ° C, protected from light * in solvent solution: -80 ° C, 6 months- 20 ° C, 1 month (protected from light)
  • Signal Word:warning
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