Cas no 177861-02-8 ((5S)-5-methyl-3-[(2R,12R,15R)-2,12,15-trihydroxy-15-{(5R)-5-[(1S)-1-hydroxytridecyl]tetrahydrofuran-2-yl}pentadecyl]furan-2(5H)-one)

(5S)-5-methyl-3-[(2R,12R,15R)-2,12,15-trihydroxy-15-{(5R)-5-[(1S)-1-hydroxytridecyl]tetrahydrofuran-2-yl}pentadecyl]furan-2(5H)-one structure
177861-02-8 structure
Product Name:(5S)-5-methyl-3-[(2R,12R,15R)-2,12,15-trihydroxy-15-{(5R)-5-[(1S)-1-hydroxytridecyl]tetrahydrofuran-2-yl}pentadecyl]furan-2(5H)-one
CAS No:177861-02-8
MF:C37H68O7
MW:624.931632995605
CID:1366478
PubChem ID:177320
Update Time:2025-04-20

(5S)-5-methyl-3-[(2R,12R,15R)-2,12,15-trihydroxy-15-{(5R)-5-[(1S)-1-hydroxytridecyl]tetrahydrofuran-2-yl}pentadecyl]furan-2(5H)-one Chemical and Physical Properties

Names and Identifiers

    • (5S)-5-methyl-3-[(2R,12R,15R)-2,12,15-trihydroxy-15-{(5R)-5-[(1S)-1-hydroxytridecyl]tetrahydrofuran-2-yl}pentadecyl]furan-2(5H)-one
    • (2S)-2-methyl-4-[(2R,12R,15R)-2,12,15-trihydroxy-15-[(5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2H-furan-5-one
    • 5-Methyl-3-{2,12,15-trihydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl}furan-2(5H)-one
    • 177861-02-8
    • 2(5H)-Furanone, 5-methyl-3-((2R,12R,15R)-2,12,15-trihydroxy-15-((2R,5R)-tetrahydro-5-((1S)-1-hydroxytridecyl)-2-furanyl)pentadecyl)-, (5S)-
    • (2S)-2-methyl-4-[(2R,12R,15R)-2,12,15-trihydroxy-15-[(5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2H-uran-5-one
    • 2(5H)-Furanone, 5-methyl-3-(2,12,15-trihydroxy-15-(tetrahydro-5-(1-hydroxytridecyl)-2-furanyl)pentadecyl)-, (2R-(2alpha(1(S*),2R*,12R*,15R*),5beta(S*)))-
    • Rollinecin A
    • CHEBI:170879
    • DTXSID80939001
    • Inchi： 1S/C37H68O7/c1-3-4-5-6-7-8-9-13-16-19-22-33(40)35-25-26-36(44-35)34(41)24-23-31(38)20-17-14-11-10-12-15-18-21-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3/t29-,31+,32+,33-,34+,35+,36?/m0/s1
    • InChI Key： XNZJLZFJXAKNCP-BVBFTAESSA-N
    • SMILES： O1[C@@H]([C@H](CCCCCCCCCCCC)O)CCC1[C@@H](CC[C@@H](CCCCCCCCC[C@H](CC1C(=O)O[C@@H](C)C=1)O)O)O

Computed Properties

  • Exact Mass: 624.49674
  • Monoisotopic Mass: 624.49650450g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 7
  • Heavy Atom Count: 44
  • Rotatable Bond Count: 28
  • Complexity: 756
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 6
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 9.9
  • Topological Polar Surface Area: 116?2

Experimental Properties

  • PSA: 116.45

(5S)-5-methyl-3-[(2R,12R,15R)-2,12,15-trihydroxy-15-{(5R)-5-[(1S)-1-hydroxytridecyl]tetrahydrofuran-2-yl}pentadecyl]furan-2(5H)-one Related Literature

Related Categories

177861-02-8 ((5S)-5-methyl-3-[(2R,12R,15R)-2,12,15-trihydroxy-15-{(5R)-5-[(1S)-1-hydroxytridecyl]tetrahydrofuran-2-yl}pentadecyl]furan-2(5H)-one) Related Products

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