名称: methyl (3aR,5S,6R,6aS)-6-hydroxy-2,2-dimethyl-5-[[[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate
SMILES:
CC1(OC2C(C(OC2(O1)C(=O)OC)CNC(=O)CNC(=O)CN3CCN(CCN(CCN(CC3)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)O)CMolecular Processing
Molecular formula
C40H70N6O14
Molecular weight
859.03
Exact mass
858.495
XLogP
-0.75
TPSA
224.28
H-bond donors
3
H-bond acceptors
18
Rotatable bonds
13
Heavy atoms
60
Rings
3
Aromatic rings
0
Saturated rings
3
Aliphatic rings
3
Stereo centers
4
Undefined stereo
4
Formal charge
0
Heteroatoms
20
Covalent units
1
Fraction Csp3
0.85
Molar refractivity
214.98
Supplementary Information
InChIKey: VHLIOYZKEPWFCT-MCISWUFOSA-N
同義語
VHLIOYZKEPWFCT-MCISWUFOSA-Nmethyl (3aR,5S,6R,6aS)-6-hydroxy-2,2-dimethyl-5-{[(N-{[4,7,10-tris(2-tert-butoxy-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetyl} glycyl)amino]methyl}dihydrofuro[2,3-d][1,3]dioxole-3a(5H)-carboxylatemethyl (3aR,5S,6R,6aS)-6-hydroxy-2,2-dimethyl-5-{[(N-{[4,7,10-tris(2-tert-butoxy-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetyl}glycyl)amino]methyl}dihydrofuro[2,3-d][1,3]dioxole-3a(5H) -carboxylatemethyl (3aR,5S,6R,6aS)-6-hydroxy-2,2-dimethyl-5-{[(N-{[4,7,10-tris(2-tert-butoxy-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetyl}glycyl)amino]methyl}dihydrofuro[2,3-d][1,3]dioxole-3a(5H)-carboxylatemethyl (3aR,5S,6R,6aS)-6-hydroxy-2,2-dimethyl-5-{[(N-{[4,7,10-tris(2-tert-butoxy-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1-yl]acetyl}glycyl)amino]methyl}dihydrofuro[2,3-d][1,3]dioxole-3a(5H)-carboxylate
3 件の反応に参加→