[(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C33H43NO12 — CID 511035

IUPAC[(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCO[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O[C@@H]2[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(O)[C@@H]2NC(C)=O)O[C@H]1C
InChIInChI=1S/C33H43NO12/c1-19-27(39-5)30(41-16-23-12-8-6-9-13-23)31(42-17-24-14-10-7-11-15-24)33(43-19)46-29-26(34-20(2)35)32(38)45-25(18-40-21(3)36)28(29)44-22(4)37/h6-15,19,25-33,38H,16-18H2,1-5H3,(H,34,35)/t19-,25+,26+,27-,28+,29-,30+,31+,32?,33-/m0/s1
InChIKeyFSNFGAWGHURCRS-QJHDIMOESA-N
MW645.70 g/mol
LogP2.02
Rot. Bonds13

About [(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 511035) has the molecular formula C33H43NO12 and a molecular weight of 645.70 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID511035
Molecular FormulaC33H43NO12
Molecular Weight645.70 g/mol
Exact Mass645.28
IUPAC Name[(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCO[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O[C@@H]2[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(O)[C@@H]2NC(C)=O)O[C@H]1C
InChIInChI=1S/C33H43NO12/c1-19-27(39-5)30(41-16-23-12-8-6-9-13-23)31(42-17-24-14-10-7-11-15-24)33(43-19)46-29-26(34-20(2)35)32(38)45-25(18-40-21(3)36)28(29)44-22(4)37/h6-15,19,25-33,38H,16-18H2,1-5H3,(H,34,35)/t19-,25+,26+,27-,28+,29-,30+,31+,32?,33-/m0/s1
InChIKeyFSNFGAWGHURCRS-QJHDIMOESA-N
XLogP2.02
TPSA157.31 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.70
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 511035) is [(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CO[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O[C@@H]2[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(O)[C@@H]2NC(C)=O)O[C@H]1C.
What is the InChIKey of [(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is FSNFGAWGHURCRS-QJHDIMOESA-N. The full InChI is InChI=1S/C33H43NO12/c1-19-27(39-5)30(41-16-23-12-8-6-9-13-23)31(42-17-24-14-10-7-11-15-24)33(43-19)46-29-26(34-20(2)35)32(38)45-25(18-40-21(3)36)28(29)44-22(4)37/h6-15,19,25-33,38H,16-18H2,1-5H3,(H,34,35)/t19-,25+,26+,27-,28+,29-,30+,31+,32?,33-/m0/s1.
What are the key properties of [(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 645.70 g/mol, XLogP of 2.02, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 511035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).