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2-{[(1S,2S,3R,4S,5S)-2,3,4-tris(benzyloxy)-5-[(benzyloxy)methyl]-5-hydroxycyclohexyl]amino}propane-1,3-diol

2-{[(1S,2S,3R,4S,5S)-2,3,4-tris(benzyloxy)-5-[(benzyloxy)methyl]-5-hydroxycyclohexyl]amino}propane-1,3-diol

CAS: 115250-39-0

Formula: C38H45NO7

SMILES: OCC(CO)N[C@H]1C[C@](O)(COCC2=CC=CC=C2)[C@@H](OCC2=CC=CC=C2)[C@H](OCC2=CC=CC=C2)[C@H]1OCC1=CC=CC=C1

IUPAC: 2-{[(1S,2S,3R,4S,5S)-2,3,4-tris(benzyloxy)-5-[(benzyloxy)methyl]-5-hydroxycyclohexyl]amino}propane-1,3-diol

InChI: InChI=1S/C38H45NO7/c40-22-33(23-41)39-34-21-38(42,28-43-24-29-13-5-1-6-14-29)37(46-27-32-19-11-4-12-20-32)36(45-26-31-17-9-3-10-18-31)35(34)44-25-30-15-7-2-8-16-30/h1-20,33-37,39-42H,21-28H2/t34-,35+,36+,37-,38+/m0/s1

Composition: C (72.70%), H (7.23%), N (2.23%), O (17.84%)

Molar Mass: 627.778

Atom Count: 91

Heavy Atom Count: 46

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 5
Exact Mass 627.319602793
Formal Charge 0
FSP3 0.37
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 8
Hydrogen Bond Donor Count 4
InChIKey DYSHUNINHUTCLX-ILOBPARPSA-N
Lipinski's Rule of Five
Molar Refractivity 177
Topological Polar Surface Area 109.64
Polarizability 70.31
Ring Count 5
Rotatable Bond Count 17

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Purity LeadTime CAS UnitPrice
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Purity LeadTime CAS PacketSize UnitPrice
98% <6 Days 115250-39-0 $220.80-$1,258.10$220.80$424.35$1,258.10
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