Cas no 53766-26-0 (scutianine C)

scutianine C structure
scutianine C structure
Product Name:scutianine C
CAS No:53766-26-0
MF:C31H42N4O4
MW:534.689588069916
CID:1080966
PubChem ID:90473277
Update Time:2025-04-20

scutianine C Chemical and Physical Properties

Names and Identifiers

    • scutianine C
    • (2S,3R)-2-Dimethylamino-3-methyl-N-[(3S,4S,7S)-3-isopropyl-5,8-dioxo-7-benzyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14(1),15-tetren-4-yl]pentanamide
    • 53766-26-0
    • Inchi: 1S/C31H42N4O4/c1-7-21(4)27(35(5)6)31(38)34-26-28(20(2)3)39-24-15-13-22(14-16-24)17-18-32-29(36)25(33-30(26)37)19-23-11-9-8-10-12-23/h8-18,20-21,25-28H,7,19H2,1-6H3,(H,32,36)(H,33,37)(H,34,38)/b18-17-/t21-,25+,26+,27+,28+/m1/s1
    • InChI Key: PFSHVBJLBKINQV-CQEYMGPISA-N
    • SMILES: O1C2C=CC(C=CNC([C@H](CC3C=CC=CC=3)NC([C@H]([C@@H]1C(C)C)NC([C@H]([C@H](C)CC)N(C)C)=O)=O)=O)=CC=2 |c:5|

Computed Properties

  • Exact Mass: 534.32060583g/mol
  • Monoisotopic Mass: 534.32060583g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 39
  • Rotatable Bond Count: 8
  • Complexity: 830
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 5
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 5.2
  • Topological Polar Surface Area: 99.8?2
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