Cas no 121880-08-8 (Urs-12-en-30-oic acid,3,22-dihydroxy-, methyl ester, (3b,22a)- (9CI))

Urs-12-en-30-oic acid,3,22-dihydroxy-, methyl ester, (3b,22a)- (9CI) structure
121880-08-8 structure
Product Name:Urs-12-en-30-oic acid,3,22-dihydroxy-, methyl ester, (3b,22a)- (9CI)
CAS No:121880-08-8
MF:C31H50O4
MW:486.726310253143
CID:151106
PubChem ID:129521
Update Time:2025-04-19

Urs-12-en-30-oic acid,3,22-dihydroxy-, methyl ester, (3b,22a)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Urs-12-en-30-oic acid,3,22-dihydroxy-, methyl ester, (3b,22a)- (9CI)
    • methyl (1R,2R,4S,4aR,6aR,6aS,6bR,10S,12aR,14bR)-4,10-dihydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylate
    • regelindiol A
    • methyl (3beta,5xi,18alpha,22alpha)-3,22-dihydroxyurs-12-en-30-oate
    • Methyl 3,22-dihydroxyurs-12-ene-30-oate
    • Urs-12-en-30-oic acid, 3,22-dihydroxy-, methyl ester, (3beta,22alpha)-
    • Methyl 3,22-dihydroxyurs-12-en-30-oate
    • 121880-08-8
    • DTXSID50924005
    • Inchi： 1S/C31H50O4/c1-18-19(26(34)35-8)17-24(33)29(5)15-16-30(6)20(25(18)29)9-10-22-28(4)13-12-23(32)27(2,3)21(28)11-14-31(22,30)7/h9,18-19,21-25,32-33H,10-17H2,1-8H3/t18-,19+,21?,22+,23-,24-,25+,28-,29-,30+,31+/m0/s1
    • InChI Key： PQBJUPQYHXRZJY-XCAOBBIWSA-N
    • SMILES： O[C@H]1CC[C@@]2(C)C(C1(C)C)CC[C@@]1(C)[C@]3(C)CC[C@@]4(C)[C@H](C[C@@H](C(=O)OC)[C@H](C)[C@@H]4C3=CC[C@@H]12)O

Computed Properties

  • Exact Mass: 486.37091
  • Monoisotopic Mass: 486.37091
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 35
  • Rotatable Bond Count: 2
  • Complexity: 923
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 10
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 66.8
  • XLogP3: 6.5

Experimental Properties

  • Density: 1.11
  • Boiling Point: 558.7°Cat760mmHg
  • Flash Point: 169.9°C
  • Refractive Index: 1.551

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