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ScientificNameLabel
Lupan-3-ol acetate
PHCD compound ID : 1134
Chemical Names :
Lupan-3-ol acetate
Molecular Formula : C32H54O2
Molecular Weight : 470.412381
More Details :
Names & Synonyms: (1-isopropyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl) acetate , acetic acid (3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl) ester , (3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl) acetate , (3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl) ethanoate , acetic acid (1-isopropyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl) ester
Smiles: CC(=O)O[C@H]1CC[C@@]2([C@H](C1(C)C)CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)CC[C@@]1([C@H]2[C@@H](CC1)C(C)C)C)C)C
InChi : InChI=1S/C32H54O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h20,22-27H,10-19H2,1-9H3/t22-,23-,24-,25-,26-,27-,29+,30+,31-,32-/m0/s1
InChi Key : InChIKey=OARSBVJBXGMAEH-KACQJMLTSA-N
PubChem ID : 604899
Rotatable bond count : 3 Rule of five : 1
Hydrogen bond acceptor count : 2 Ionization potential : 9.706238
Hydrogen bond donor count : 0 Electric dipole moment : 4.549
XLogP : 13.457 VDW volume : 515.189668
Molecular weight : 470.412381 HOMO-LUMO gap : 10.968000
Herb list :
Refrences & Litretures:
  
115.      Journal:'Asian Pac J Trop Biomed'      Year:'2015'      Volume:'5'      Page:'458'      DOI:''      Title:'Phytochemistry of the essential oil of Melissa officinalis L. growing wild in Morocco: Preventive approach against nosocomial infections'
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