Cas no 1041070-16-9 ((3R,3aR,6S,7S,9aS,9bS)-3-[(1R,4Z)-5-carboxy-1-methylhex-4-en-1-yl]-2,3,3a,4,6,7,8,9,9a,9b-decahydro-3a,6,9b-trimethyl-7-(1-methylethenyl)-1H-benz[e]indene-6-propanoic acid methyl ester)

(3R,3aR,6S,7S,9aS,9bS)-3-[(1R,4Z)-5-carboxy-1-methylhex-4-en-1-yl]-2,3,3a,4,6,7,8,9,9a,9b-decahydro-3a,6,9b-trimethyl-7-(1-methylethenyl)-1H-benz[e]indene-6-propanoic acid methyl ester structure
1041070-16-9 structure
Product Name:(3R,3aR,6S,7S,9aS,9bS)-3-[(1R,4Z)-5-carboxy-1-methylhex-4-en-1-yl]-2,3,3a,4,6,7,8,9,9a,9b-decahydro-3a,6,9b-trimethyl-7-(1-methylethenyl)-1H-benz[e]indene-6-propanoic acid methyl ester
CAS No:1041070-16-9
MF:C31H48O4
MW:484.710430145264
CID:2069884
PubChem ID:101861871
Update Time:2025-04-21

(3R,3aR,6S,7S,9aS,9bS)-3-[(1R,4Z)-5-carboxy-1-methylhex-4-en-1-yl]-2,3,3a,4,6,7,8,9,9a,9b-decahydro-3a,6,9b-trimethyl-7-(1-methylethenyl)-1H-benz[e]indene-6-propanoic acid methyl ester Chemical and Physical Properties

Names and Identifiers

    • (3R,3aR,6S,7S,9aS,9bS)-3-[(1R,4Z)-5-carboxy-1-methylhex-4-en-1-yl]-2,3,3a,4,6,7,8,9,9a,9b-decahydro-3a,6,9b-trimethyl-7-(1-methylethenyl)-1H-benz[e]indene-6-propanoic acid methyl ester
    • (3R,3aR,6S,7S,9aS,9bS)-3-[(1R,4Z)-5-Carboxy-1-methyl-4-hexen-1-yl]-2,3,3a,4,6,7,8,9,9a,9b-decahydro-3a,6,9b-trimethyl-7-(1-methylethenyl)-1H-benz[e]indene-6-propanoic acid 6-methyl ester
    • Kadsuric acid 3-methylester
    • FS-7588
    • AKOS040761935
    • (Z,6R)-6-[(3R,3aR,6S,7S,9aS,9bS)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
    • 1041070-16-9
    • Kadsuric acid 3-Me ester
    • CS-0148672
    • Inchi： 1S/C31H48O4/c1-20(2)23-12-13-26-25(29(23,5)17-16-27(32)35-8)15-19-30(6)24(14-18-31(26,30)7)21(3)10-9-11-22(4)28(33)34/h11,15,21,23-24,26H,1,9-10,12-14,16-19H2,2-8H3,(H,33,34)/b22-11-/t21-,23+,24-,26-,29+,30-,31+/m1/s1
    • InChI Key： NLLYXLDQSXMKSE-ABXAZKELSA-N
    • SMILES： O(C)C(CC[C@@]1(C)[C@H](C(=C)C)CC[C@@H]2C1=CC[C@]1(C)[C@@H]([C@H](C)CC/C=C(\C(=O)O)/C)CC[C@]12C)=O

Computed Properties

  • Exact Mass: 484.35526001g/mol
  • Monoisotopic Mass: 484.35526001g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 35
  • Rotatable Bond Count: 10
  • Complexity: 913
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 7
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 8.3
  • Topological Polar Surface Area: 63.6?2

Experimental Properties

  • Color/Form: Powder
  • Density: 1.05±0.1 g/cm3 (20 oC 760 Torr),
  • Solubility: Insuluble (1.1E-5 g/L) (25 oC),

(3R,3aR,6S,7S,9aS,9bS)-3-[(1R,4Z)-5-carboxy-1-methylhex-4-en-1-yl]-2,3,3a,4,6,7,8,9,9a,9b-decahydro-3a,6,9b-trimethyl-7-(1-methylethenyl)-1H-benz[e]indene-6-propanoic acid methyl ester Related Literature

Related Categories

1041070-16-9 ((3R,3aR,6S,7S,9aS,9bS)-3-[(1R,4Z)-5-carboxy-1-methylhex-4-en-1-yl]-2,3,3a,4,6,7,8,9,9a,9b-decahydro-3a,6,9b-trimethyl-7-(1-methylethenyl)-1H-benz[e]indene-6-propanoic acid methyl ester) Related Products

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