(Z)-but-2-enedioic acid;(Z)-but-2-enoic acid;1-[[(1S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butan-2-ol;2-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine

C44H71NO17 — CID 158439590

IUPAC(Z)-but-2-enedioic acid;(Z)-but-2-enoic acid;1-[[(1S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butan-2-ol;2-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
SMILESC/C=C\C(=O)O.CCC(O)CO[C@H]1OC2O[C@]3(C)CCC4[C@H](C)CCC([C@H]1C)[C@@]24OO3.C[C@@H]1CCC2[C@@H](C)[C@@H](OCCN)O[C@@H]3O[C@@]4(C)CCC1[C@@]23OO4.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H32O6.C17H29NO5.C4H4O4.C4H6O2/c1-5-13(20)10-21-16-12(3)15-7-6-11(2)14-8-9-18(4)23-17(22-16)19(14,15)25-24-18;1-10-4-5-13-11(2)14(19-9-8-18)20-15-17(13)12(10)6-7-16(3,21-15)22-23-17;5-3(6)1-2-4(7)8;1-2-3-4(5)6/h11-17,20H,5-10H2,1-4H3;10-15H,4-9,18H2,1-3H3;1-2H,(H,5,6)(H,7,8);2-3H,1H3,(H,5,6)/b;;2-1-;3-2-/t11-,12-,13?,14?,15?,16+,17?,18+,19-;10-,11-,12?,13?,14+,15-,16-,17-;;/m11../s1
InChIKeyDZDAJPIZDCHNOG-COFZPXFYSA-N
MW886.04 g/mol
LogP5.51
Rot. Bonds10

About (Z)-but-2-enedioic acid;(Z)-but-2-enoic acid;1-[[(1S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butan-2-ol;2-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine

(Z)-but-2-enedioic acid;(Z)-but-2-enoic acid;1-[[(1S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butan-2-ol;2-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine (PubChem CID 158439590) has the molecular formula C44H71NO17 and a molecular weight of 886.04 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(Z)-but-2-enoic acid;1-[[(1S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butan-2-ol;2-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(Z)-but-2-enoic acid;1-[[(1S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butan-2-ol;2-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
PubChem CID158439590
Molecular FormulaC44H71NO17
Molecular Weight886.04 g/mol
Exact Mass885.47
IUPAC Name(Z)-but-2-enedioic acid;(Z)-but-2-enoic acid;1-[[(1S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butan-2-ol;2-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
SMILESC/C=C\C(=O)O.CCC(O)CO[C@H]1OC2O[C@]3(C)CCC4[C@H](C)CCC([C@H]1C)[C@@]24OO3.C[C@@H]1CCC2[C@@H](C)[C@@H](OCCN)O[C@@H]3O[C@@]4(C)CCC1[C@@]23OO4.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H32O6.C17H29NO5.C4H4O4.C4H6O2/c1-5-13(20)10-21-16-12(3)15-7-6-11(2)14-8-9-18(4)23-17(22-16)19(14,15)25-24-18;1-10-4-5-13-11(2)14(19-9-8-18)20-15-17(13)12(10)6-7-16(3,21-15)22-23-17;5-3(6)1-2-4(7)8;1-2-3-4(5)6/h11-17,20H,5-10H2,1-4H3;10-15H,4-9,18H2,1-3H3;1-2H,(H,5,6)(H,7,8);2-3H,1H3,(H,5,6)/b;;2-1-;3-2-/t11-,12-,13?,14?,15?,16+,17?,18+,19-;10-,11-,12?,13?,14+,15-,16-,17-;;/m11../s1
InChIKeyDZDAJPIZDCHNOG-COFZPXFYSA-N
XLogP5.51
TPSA250.45 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.04
LogP ≤ 55.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (Z)-but-2-enedioic acid;(Z)-but-2-enoic acid;1-[[(1S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butan-2-ol;2-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(Z)-but-2-enoic acid;1-[[(1S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butan-2-ol;2-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine?
The IUPAC name of (Z)-but-2-enedioic acid;(Z)-but-2-enoic acid;1-[[(1S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butan-2-ol;2-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine (CID 158439590) is (Z)-but-2-enedioic acid;(Z)-but-2-enoic acid;1-[[(1S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butan-2-ol;2-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine.
What is the SMILES notation for (Z)-but-2-enedioic acid;(Z)-but-2-enoic acid;1-[[(1S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butan-2-ol;2-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine?
The canonical SMILES for (Z)-but-2-enedioic acid;(Z)-but-2-enoic acid;1-[[(1S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butan-2-ol;2-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine is C/C=C\C(=O)O.CCC(O)CO[C@H]1OC2O[C@]3(C)CCC4[C@H](C)CCC([C@H]1C)[C@@]24OO3.C[C@@H]1CCC2[C@@H](C)[C@@H](OCCN)O[C@@H]3O[C@@]4(C)CCC1[C@@]23OO4.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(Z)-but-2-enoic acid;1-[[(1S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butan-2-ol;2-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine?
The InChIKey is DZDAJPIZDCHNOG-COFZPXFYSA-N. The full InChI is InChI=1S/C19H32O6.C17H29NO5.C4H4O4.C4H6O2/c1-5-13(20)10-21-16-12(3)15-7-6-11(2)14-8-9-18(4)23-17(22-16)19(14,15)25-24-18;1-10-4-5-13-11(2)14(19-9-8-18)20-15-17(13)12(10)6-7-16(3,21-15)22-23-17;5-3(6)1-2-4(7)8;1-2-3-4(5)6/h11-17,20H,5-10H2,1-4H3;10-15H,4-9,18H2,1-3H3;1-2H,(H,5,6)(H,7,8);2-3H,1H3,(H,5,6)/b;;2-1-;3-2-/t11-,12-,13?,14?,15?,16+,17?,18+,19-;10-,11-,12?,13?,14+,15-,16-,17-;;/m11../s1.
What are the key properties of (Z)-but-2-enedioic acid;(Z)-but-2-enoic acid;1-[[(1S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butan-2-ol;2-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine?
(Z)-but-2-enedioic acid;(Z)-but-2-enoic acid;1-[[(1S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butan-2-ol;2-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine has a molecular weight of 886.04 g/mol, XLogP of 5.51, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(Z)-but-2-enoic acid;1-[[(1S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butan-2-ol;2-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine is sourced from PubChem (CID 158439590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).