Cas no 189371-40-2 ((3S,3aR,4S,5S,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-benzyl-5,6,12,15-tetrahydroxy-4,5,10,12-tetramethyl-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-1-one)

(3S,3aR,4S,5S,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-benzyl-5,6,12,15-tetrahydroxy-4,5,10,12-tetramethyl-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-1-one structure
189371-40-2 structure
Product Name:(3S,3aR,4S,5S,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-benzyl-5,6,12,15-tetrahydroxy-4,5,10,12-tetramethyl-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-1-one
CAS No:189371-40-2
MF:C30H37NO6
MW:507.617889165878
CID:1384267
Update Time:2024-08-16

(3S,3aR,4S,5S,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-benzyl-5,6,12,15-tetrahydroxy-4,5,10,12-tetramethyl-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-1-one Chemical and Physical Properties

Names and Identifiers

    • (3S,3aR,4S,5S,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-benzyl-5,6,12,15-tetrahydroxy-4,5,10,12-tetramethyl-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-1-one
    • 1H-cycloundec[d]isoindol-1-one, 2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-5,6,12,15-tetrahydroxy-4,5,10,12-tetramethyl-3-(phenylmethyl)-, (3S,3aR,4S,5S,6S,6aR,7E,10S,12R,13E,15R,15aR)-
    • Cytochalasin Q
    • 3H-Cycloundec[d]oxireno[f]isoindole-5,10(4H,11H)-dione, 9-(acetyloxy)-6,9,12,12a,13,13a,14a,14b-octahydro-6-hydroxy-4,6,13,13a-tetramethyl-12-(phenylmethyl)-, (1E,4S,6R,7E,9R,9aR,12S,12aR,13S,13aR,14aS,14bR)-
    • Inchi： 1S/C30H37NO6/c1-17-10-9-13-21-26-29(5,37-26)18(2)24-22(16-20-11-7-6-8-12-20)31-27(34)30(21,24)23(36-19(3)32)14-15-28(4,35)25(17)33/h6-9,11-15,17-18,21-24,26,35H,10,16H2,1-5H3,(H,31,34)/b13-9+,15-14+/t17-,18-,21-,22-,23+,24-,26-,28+,29+,30+/m0/s1
    • InChI Key： XHEQULXTQLICFN-QDNKZWAGSA-N
    • SMILES： C1C=CC=C(C[C@H]2[C@@H]3[C@H](C)[C@]4(O[C@H]4[C@H]4[C@]3([C@H](OC(C)=O)C=C[C@@](C)(O)C(=O)[C@@H](C)CC=C4)C(=O)N2)C)C=1 |t:22,32,&1:6,7,8,10,12,13,14,15,22,27|

Computed Properties

  • Exact Mass: 469.28297
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 7
  • Heavy Atom Count: 37
  • XLogP3: 2.845

Experimental Properties

  • Density: 1.242
  • Boiling Point: 680.927°C at 760 mmHg
  • Flash Point: 365.612°C
  • Refractive Index: 1.616
  • PSA: 110.02
  • pka: 11.99±0.70(Predicted)

(3S,3aR,4S,5S,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-benzyl-5,6,12,15-tetrahydroxy-4,5,10,12-tetramethyl-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-1-one Related Literature

Related Categories

189371-40-2 ((3S,3aR,4S,5S,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-benzyl-5,6,12,15-tetrahydroxy-4,5,10,12-tetramethyl-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-1-one) Related Products

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