[(3R,4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-6-[5-(2-methylprop-2-enoyloxy)pentanoyloxyamino]oxan-3-yl] 5-(2-methylprop-2-enoyloxy)pentanoate

C41H59NO17 — CID 126514906

IUPAC[(3R,4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-6-[5-(2-methylprop-2-enoyloxy)pentanoyloxyamino]oxan-3-yl] 5-(2-methylprop-2-enoyloxy)pentanoate
SMILESC=C(C)C(=O)OCCCCC(=O)ONC1OC[C@@H](OC(=O)CCCCOC(=O)C(=C)C)[C@H](OC(=O)CCCCOC(=O)C(=C)C)[C@H]1OC(=O)CCCCOC(=O)C(=C)C
InChIInChI=1S/C41H59NO17/c1-26(2)38(47)51-21-13-9-17-31(43)56-30-25-55-37(42-59-34(46)20-12-16-24-54-41(50)29(7)8)36(58-33(45)19-11-15-23-53-40(49)28(5)6)35(30)57-32(44)18-10-14-22-52-39(48)27(3)4/h30,35-37,42H,1,3,5,7,9-25H2,2,4,6,8H3/t30-,35+,36-,37?/m1/s1
InChIKeyKNGSOKQECDNOBC-LYEIHUJMSA-N
MW837.91 g/mol
LogP4.28
Rot. Bonds29

About [(3R,4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-6-[5-(2-methylprop-2-enoyloxy)pentanoyloxyamino]oxan-3-yl] 5-(2-methylprop-2-enoyloxy)pentanoate

[(3R,4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-6-[5-(2-methylprop-2-enoyloxy)pentanoyloxyamino]oxan-3-yl] 5-(2-methylprop-2-enoyloxy)pentanoate (PubChem CID 126514906) has the molecular formula C41H59NO17 and a molecular weight of 837.91 g/mol. Its IUPAC name is [(3R,4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-6-[5-(2-methylprop-2-enoyloxy)pentanoyloxyamino]oxan-3-yl] 5-(2-methylprop-2-enoyloxy)pentanoate.

Molecular Properties

Compound Name[(3R,4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-6-[5-(2-methylprop-2-enoyloxy)pentanoyloxyamino]oxan-3-yl] 5-(2-methylprop-2-enoyloxy)pentanoate
PubChem CID126514906
Molecular FormulaC41H59NO17
Molecular Weight837.91 g/mol
Exact Mass837.38
IUPAC Name[(3R,4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-6-[5-(2-methylprop-2-enoyloxy)pentanoyloxyamino]oxan-3-yl] 5-(2-methylprop-2-enoyloxy)pentanoate
SMILESC=C(C)C(=O)OCCCCC(=O)ONC1OC[C@@H](OC(=O)CCCCOC(=O)C(=C)C)[C@H](OC(=O)CCCCOC(=O)C(=C)C)[C@H]1OC(=O)CCCCOC(=O)C(=C)C
InChIInChI=1S/C41H59NO17/c1-26(2)38(47)51-21-13-9-17-31(43)56-30-25-55-37(42-59-34(46)20-12-16-24-54-41(50)29(7)8)36(58-33(45)19-11-15-23-53-40(49)28(5)6)35(30)57-32(44)18-10-14-22-52-39(48)27(3)4/h30,35-37,42H,1,3,5,7,9-25H2,2,4,6,8H3/t30-,35+,36-,37?/m1/s1
InChIKeyKNGSOKQECDNOBC-LYEIHUJMSA-N
XLogP4.28
TPSA231.66 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.91
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3S,5R)-3,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 126514907
[(4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl]sulfanylmethyl 5-(2-methylprop-2-enoyloxy)pentanoate
CID 134546024
[(4S,5R)-2,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-4-yl] 5-(2-methylprop-2-enoyloxy)pentanoate;[(4S,5R)-2,5-bis(5-prop-2-enoyloxypentanoyloxy)oxan-4-yl] 5-prop-2-enoyloxypentanoate
CID 145100505
[(4S,5R)-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 5-(1-hydroxy-2-methylprop-2-enoxy)pentanoate
CID 126556709
[(4S,5R)-4-[1-hydroxy-5-(2-methylprop-2-enoyloxy)pentoxy]-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl] 5-(2-methylprop-2-enoyloxy)pentanoate
CID 126595860
4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87727049
bis(ethane-1,2-diol);4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 88656789
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
[(3R,4S,5R)-4-(5-oxaldehydoyloxypentanoyloxy)-5,6-bis(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-prop-2-enoyloxypentanoate
CID 118460578
7-methyloct-7-enyl 2-methylprop-2-enoate
CID 54224103
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate
CID 58298977

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-6-[5-(2-methylprop-2-enoyloxy)pentanoyloxyamino]oxan-3-yl] 5-(2-methylprop-2-enoyloxy)pentanoate?
The IUPAC name of [(3R,4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-6-[5-(2-methylprop-2-enoyloxy)pentanoyloxyamino]oxan-3-yl] 5-(2-methylprop-2-enoyloxy)pentanoate (CID 126514906) is [(3R,4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-6-[5-(2-methylprop-2-enoyloxy)pentanoyloxyamino]oxan-3-yl] 5-(2-methylprop-2-enoyloxy)pentanoate.
What is the SMILES notation for [(3R,4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-6-[5-(2-methylprop-2-enoyloxy)pentanoyloxyamino]oxan-3-yl] 5-(2-methylprop-2-enoyloxy)pentanoate?
The canonical SMILES for [(3R,4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-6-[5-(2-methylprop-2-enoyloxy)pentanoyloxyamino]oxan-3-yl] 5-(2-methylprop-2-enoyloxy)pentanoate is C=C(C)C(=O)OCCCCC(=O)ONC1OC[C@@H](OC(=O)CCCCOC(=O)C(=C)C)[C@H](OC(=O)CCCCOC(=O)C(=C)C)[C@H]1OC(=O)CCCCOC(=O)C(=C)C.
What is the InChIKey of [(3R,4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-6-[5-(2-methylprop-2-enoyloxy)pentanoyloxyamino]oxan-3-yl] 5-(2-methylprop-2-enoyloxy)pentanoate?
The InChIKey is KNGSOKQECDNOBC-LYEIHUJMSA-N. The full InChI is InChI=1S/C41H59NO17/c1-26(2)38(47)51-21-13-9-17-31(43)56-30-25-55-37(42-59-34(46)20-12-16-24-54-41(50)29(7)8)36(58-33(45)19-11-15-23-53-40(49)28(5)6)35(30)57-32(44)18-10-14-22-52-39(48)27(3)4/h30,35-37,42H,1,3,5,7,9-25H2,2,4,6,8H3/t30-,35+,36-,37?/m1/s1.
What are the key properties of [(3R,4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-6-[5-(2-methylprop-2-enoyloxy)pentanoyloxyamino]oxan-3-yl] 5-(2-methylprop-2-enoyloxy)pentanoate?
[(3R,4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-6-[5-(2-methylprop-2-enoyloxy)pentanoyloxyamino]oxan-3-yl] 5-(2-methylprop-2-enoyloxy)pentanoate has a molecular weight of 837.91 g/mol, XLogP of 4.28, 29 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-6-[5-(2-methylprop-2-enoyloxy)pentanoyloxyamino]oxan-3-yl] 5-(2-methylprop-2-enoyloxy)pentanoate is sourced from PubChem (CID 126514906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).