1-O-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl] 4-O-benzyl butanedioate

C44H52N2O13 — CID 23245311

IUPAC1-O-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl] 4-O-benzyl butanedioate
SMILESCC(=O)N[C@H]1[C@H](OCCCCCCNC(=O)OCC2c3ccccc3-c3ccccc32)O[C@H](COC(=O)CCC(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C44H52N2O13/c1-28(47)46-40-42(58-30(3)49)41(57-29(2)48)37(27-55-39(51)22-21-38(50)54-25-31-15-7-6-8-16-31)59-43(40)53-24-14-5-4-13-23-45-44(52)56-26-36-34-19-11-9-17-32(34)33-18-10-12-20-35(33)36/h6-12,15-20,36-37,40-43H,4-5,13-14,21-27H2,1-3H3,(H,45,52)(H,46,47)/t37-,40-,41+,42-,43-/m1/s1
InChIKeySOMIBGJAICOARV-CMLDBIBSSA-N
MW816.90 g/mol
LogP5.26
Rot. Bonds20

About 1-O-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl] 4-O-benzyl butanedioate

1-O-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl] 4-O-benzyl butanedioate (PubChem CID 23245311) has the molecular formula C44H52N2O13 and a molecular weight of 816.90 g/mol. Its IUPAC name is 1-O-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl] 4-O-benzyl butanedioate.

Molecular Properties

Compound Name1-O-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl] 4-O-benzyl butanedioate
PubChem CID23245311
Molecular FormulaC44H52N2O13
Molecular Weight816.90 g/mol
Exact Mass816.35
IUPAC Name1-O-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl] 4-O-benzyl butanedioate
SMILESCC(=O)N[C@H]1[C@H](OCCCCCCNC(=O)OCC2c3ccccc3-c3ccccc32)O[C@H](COC(=O)CCC(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C44H52N2O13/c1-28(47)46-40-42(58-30(3)49)41(57-29(2)48)37(27-55-39(51)22-21-38(50)54-25-31-15-7-6-8-16-31)59-43(40)53-24-14-5-4-13-23-45-44(52)56-26-36-34-19-11-9-17-32(34)33-18-10-12-20-35(33)36/h6-12,15-20,36-37,40-43H,4-5,13-14,21-27H2,1-3H3,(H,45,52)(H,46,47)/t37-,40-,41+,42-,43-/m1/s1
InChIKeySOMIBGJAICOARV-CMLDBIBSSA-N
XLogP5.26
TPSA191.09 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.90
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-O-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl] 4-O-benzyl butanedioate with MolForge

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Related Compounds

[(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 167207931
[(2S,3R,4S,5R,6R)-5-acetamido-4-acetyloxy-3-methyl-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate
CID 158112559
benzyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetate
CID 70377649
benzyl 12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoate
CID 172518185
[5-acetamido-3,4-diacetyloxy-6-[6-[3-[[2-[bis[2-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexyl]amino]propylamino]-6-oxohexoxy]oxan-2-yl]methyl acetate
CID 123368828
[(3R,4S,5S)-5-acetyloxy-3,4-dimethyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate
CID 121459049
[5-acetamido-3,4-diacetyloxy-6-[6-[3-[[2-[bis[2-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propylamino]hexoxy]oxan-2-yl]methyl acetate
CID 155456095
benzyl 2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetate;methane
CID 157364947
[(2S,4S,5S)-6-[[(2S,4S,5S)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]-4,5-dimethyloxan-3-yl] benzoate
CID 58536869
methyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate
CID 101470519
[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 122218192
[(2R,3R,4R,5R,6R)-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-hydroxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxy-5-aminooxan-2-yl]methyl acetate
CID 167207800

Frequently Asked Questions

What is the IUPAC name of 1-O-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl] 4-O-benzyl butanedioate?
The IUPAC name of 1-O-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl] 4-O-benzyl butanedioate (CID 23245311) is 1-O-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl] 4-O-benzyl butanedioate.
What is the SMILES notation for 1-O-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl] 4-O-benzyl butanedioate?
The canonical SMILES for 1-O-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl] 4-O-benzyl butanedioate is CC(=O)N[C@H]1[C@H](OCCCCCCNC(=O)OCC2c3ccccc3-c3ccccc32)O[C@H](COC(=O)CCC(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of 1-O-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl] 4-O-benzyl butanedioate?
The InChIKey is SOMIBGJAICOARV-CMLDBIBSSA-N. The full InChI is InChI=1S/C44H52N2O13/c1-28(47)46-40-42(58-30(3)49)41(57-29(2)48)37(27-55-39(51)22-21-38(50)54-25-31-15-7-6-8-16-31)59-43(40)53-24-14-5-4-13-23-45-44(52)56-26-36-34-19-11-9-17-32(34)33-18-10-12-20-35(33)36/h6-12,15-20,36-37,40-43H,4-5,13-14,21-27H2,1-3H3,(H,45,52)(H,46,47)/t37-,40-,41+,42-,43-/m1/s1.
What are the key properties of 1-O-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl] 4-O-benzyl butanedioate?
1-O-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl] 4-O-benzyl butanedioate has a molecular weight of 816.90 g/mol, XLogP of 5.26, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl] 4-O-benzyl butanedioate is sourced from PubChem (CID 23245311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).