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methyl (2S,3S,4S,5R,6R)-6-{[(1R,3R,4R,5S)-3-(acetyloxy)-4-azido-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy}-4,5-bis(benzyloxy)-3-hydroxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-6-{[(1R,3R,4R,5S)-3-(acetyloxy)-4-azido-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy}-4,5-bis(benzyloxy)-3-hydroxyoxane-2-carboxylate

CAS: 99541-26-1

Formula: C29H33N3O11

SMILES: [H][C@]12CO[C@@]([H])(O1)[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)C2O[C@@H]1O[C@@H]([C@@H](O)[C@H](OCC2=CC=CC=C2)[C@H]1OCC1=CC=CC=C1)C(=O)OC

IUPAC: methyl (2S,3S,4S,5R,6R)-6-{[(1R,3R,4R,5S)-3-(acetyloxy)-4-azido-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy}-4,5-bis(benzyloxy)-3-hydroxyoxane-2-carboxylate

InChI: InChI=1S/C29H33N3O11/c1-16(33)40-23-20(31-32-30)28-39-15-19(41-28)22(23)42-29-26(38-14-18-11-7-4-8-12-18)24(21(34)25(43-29)27(35)36-2)37-13-17-9-5-3-6-10-17/h3-12,19-26,28-29,34H,13-15H2,1-2H3/t19-,20-,21+,22?,23-,24+,25+,26-,28+,29-/m1/s1

Composition: C (58.09%), H (5.55%), N (7.01%), O (29.35%)

Molar Mass: 599.593

Atom Count: 76

Heavy Atom Count: 43

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 10
Exact Mass 599.211508895
Formal Charge 0
FSP3 0.52
Hetero Ring Count 3
Hydrogen Bond Acceptor Count 11
Hydrogen Bond Donor Count 1
InChIKey ZLSPZMMAVWCECA-MHGFRSCXSA-N
Lipinski's Rule of Five
Molar Refractivity 143.63
Topological Polar Surface Area 157.64
Polarizability 57.82
Ring Count 5
Rotatable Bond Count 13

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Purity LeadTime CAS PacketSize UnitPrice
95% <5 Days 99541-26-1 $13,650.00-$7,392.00$6,238.00$7,392.00$13,650.00
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