(Z)-but-2-enedioic acid;1-(tert-butylamino)-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol

C26H43NO10 — CID 44540846

IUPAC(Z)-but-2-enedioic acid;1-(tert-butylamino)-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol
SMILESC[C@H]1[C@@H](OCC(O)CNC(C)(C)C)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H39NO6.C4H4O4/c1-13-7-8-17-14(2)18(25-12-15(24)11-23-20(3,4)5)26-19-22(17)16(13)9-10-21(6,27-19)28-29-22;5-3(6)1-2-4(7)8/h13-19,23-24H,7-12H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-,14-,15?,16+,17+,18+,19-,21-,22-;/m1./s1
InChIKeyYYVCVXBRXNEBSZ-SQZDXVAFSA-N
MW529.63 g/mol
LogP2.67
Rot. Bonds7

About (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol

(Z)-but-2-enedioic acid;1-(tert-butylamino)-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol (PubChem CID 44540846) has the molecular formula C26H43NO10 and a molecular weight of 529.63 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-(tert-butylamino)-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol
PubChem CID44540846
Molecular FormulaC26H43NO10
Molecular Weight529.63 g/mol
Exact Mass529.29
IUPAC Name(Z)-but-2-enedioic acid;1-(tert-butylamino)-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol
SMILESC[C@H]1[C@@H](OCC(O)CNC(C)(C)C)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H39NO6.C4H4O4/c1-13-7-8-17-14(2)18(25-12-15(24)11-23-20(3,4)5)26-19-22(17)16(13)9-10-21(6,27-19)28-29-22;5-3(6)1-2-4(7)8/h13-19,23-24H,7-12H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-,14-,15?,16+,17+,18+,19-,21-,22-;/m1./s1
InChIKeyYYVCVXBRXNEBSZ-SQZDXVAFSA-N
XLogP2.67
TPSA153.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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;1-(tert-butylamino)-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol?
The IUPAC name of (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol (CID 44540846) is (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol?
The canonical SMILES for (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol is C[C@H]1[C@@H](OCC(O)CNC(C)(C)C)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol?
The InChIKey is YYVCVXBRXNEBSZ-SQZDXVAFSA-N. The full InChI is InChI=1S/C22H39NO6.C4H4O4/c1-13-7-8-17-14(2)18(25-12-15(24)11-23-20(3,4)5)26-19-22(17)16(13)9-10-21(6,27-19)28-29-22;5-3(6)1-2-4(7)8/h13-19,23-24H,7-12H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-,14-,15?,16+,17+,18+,19-,21-,22-;/m1./s1.
What are the key properties of (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol?
(Z)-but-2-enedioic acid;1-(tert-butylamino)-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol has a molecular weight of 529.63 g/mol, XLogP of 2.67, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol is sourced from PubChem (CID 44540846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).