(5,7,24,25,26-pentaacetyloxy-3,28-dioxo-9,22,35,36-tetraoxa-2,29-diazatetracyclo[28.2.2.14,8.123,27]hexatriaconta-1(33),30(34),31-trien-15-yn-6-yl) acetate

C42H54N2O18 — CID 135062914

IUPAC(5,7,24,25,26-pentaacetyloxy-3,28-dioxo-9,22,35,36-tetraoxa-2,29-diazatetracyclo[28.2.2.14,8.123,27]hexatriaconta-1(33),30(34),31-trien-15-yn-6-yl) acetate
SMILESCC(=O)OC1C2OCCCCCC#CCCCCCOC3OC(C(=O)Nc4ccc(cc4)NC(=O)C(O2)C(OC(C)=O)C1OC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O
InChIInChI=1S/C42H54N2O18/c1-23(45)55-31-33(57-25(3)47)37(59-27(5)49)41-53-21-15-13-11-9-7-8-10-12-14-16-22-54-42-38(60-28(6)50)34(58-26(4)48)32(56-24(2)46)36(62-42)40(52)44-30-19-17-29(18-20-30)43-39(51)35(31)61-41/h17-20,31-38,41-42H,9-16,21-22H2,1-6H3,(H,43,51)(H,44,52)
InChIKeyYTXFBOVLBPXPGJ-UHFFFAOYSA-N
MW874.89 g/mol
LogP2.77
Rot. Bonds6

About (5,7,24,25,26-pentaacetyloxy-3,28-dioxo-9,22,35,36-tetraoxa-2,29-diazatetracyclo[28.2.2.14,8.123,27]hexatriaconta-1(33),30(34),31-trien-15-yn-6-yl) acetate

(5,7,24,25,26-pentaacetyloxy-3,28-dioxo-9,22,35,36-tetraoxa-2,29-diazatetracyclo[28.2.2.14,8.123,27]hexatriaconta-1(33),30(34),31-trien-15-yn-6-yl) acetate (PubChem CID 135062914) has the molecular formula C42H54N2O18 and a molecular weight of 874.89 g/mol. Its IUPAC name is (5,7,24,25,26-pentaacetyloxy-3,28-dioxo-9,22,35,36-tetraoxa-2,29-diazatetracyclo[28.2.2.14,8.123,27]hexatriaconta-1(33),30(34),31-trien-15-yn-6-yl) acetate.

Molecular Properties

Compound Name(5,7,24,25,26-pentaacetyloxy-3,28-dioxo-9,22,35,36-tetraoxa-2,29-diazatetracyclo[28.2.2.14,8.123,27]hexatriaconta-1(33),30(34),31-trien-15-yn-6-yl) acetate
PubChem CID135062914
Molecular FormulaC42H54N2O18
Molecular Weight874.89 g/mol
Exact Mass874.34
IUPAC Name(5,7,24,25,26-pentaacetyloxy-3,28-dioxo-9,22,35,36-tetraoxa-2,29-diazatetracyclo[28.2.2.14,8.123,27]hexatriaconta-1(33),30(34),31-trien-15-yn-6-yl) acetate
SMILESCC(=O)OC1C2OCCCCCC#CCCCCCOC3OC(C(=O)Nc4ccc(cc4)NC(=O)C(O2)C(OC(C)=O)C1OC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O
InChIInChI=1S/C42H54N2O18/c1-23(45)55-31-33(57-25(3)47)37(59-27(5)49)41-53-21-15-13-11-9-7-8-10-12-14-16-22-54-42-38(60-28(6)50)34(58-26(4)48)32(56-24(2)46)36(62-42)40(52)44-30-19-17-29(18-20-30)43-39(51)35(31)61-41/h17-20,31-38,41-42H,9-16,21-22H2,1-6H3,(H,43,51)(H,44,52)
InChIKeyYTXFBOVLBPXPGJ-UHFFFAOYSA-N
XLogP2.77
TPSA252.92 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.89
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (5,7,24,25,26-pentaacetyloxy-3,28-dioxo-9,22,35,36-tetraoxa-2,29-diazatetracyclo[28.2.2.14,8.123,27]hexatriaconta-1(33),30(34),31-trien-15-yn-6-yl) acetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (5,7,24,25,26-pentaacetyloxy-3,28-dioxo-9,22,35,36-tetraoxa-2,29-diazatetracyclo[28.2.2.14,8.123,27]hexatriaconta-1(33),30(34),31-trien-15-yn-6-yl) acetate?
The IUPAC name of (5,7,24,25,26-pentaacetyloxy-3,28-dioxo-9,22,35,36-tetraoxa-2,29-diazatetracyclo[28.2.2.14,8.123,27]hexatriaconta-1(33),30(34),31-trien-15-yn-6-yl) acetate (CID 135062914) is (5,7,24,25,26-pentaacetyloxy-3,28-dioxo-9,22,35,36-tetraoxa-2,29-diazatetracyclo[28.2.2.14,8.123,27]hexatriaconta-1(33),30(34),31-trien-15-yn-6-yl) acetate.
What is the SMILES notation for (5,7,24,25,26-pentaacetyloxy-3,28-dioxo-9,22,35,36-tetraoxa-2,29-diazatetracyclo[28.2.2.14,8.123,27]hexatriaconta-1(33),30(34),31-trien-15-yn-6-yl) acetate?
The canonical SMILES for (5,7,24,25,26-pentaacetyloxy-3,28-dioxo-9,22,35,36-tetraoxa-2,29-diazatetracyclo[28.2.2.14,8.123,27]hexatriaconta-1(33),30(34),31-trien-15-yn-6-yl) acetate is CC(=O)OC1C2OCCCCCC#CCCCCCOC3OC(C(=O)Nc4ccc(cc4)NC(=O)C(O2)C(OC(C)=O)C1OC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O.
What is the InChIKey of (5,7,24,25,26-pentaacetyloxy-3,28-dioxo-9,22,35,36-tetraoxa-2,29-diazatetracyclo[28.2.2.14,8.123,27]hexatriaconta-1(33),30(34),31-trien-15-yn-6-yl) acetate?
The InChIKey is YTXFBOVLBPXPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N2O18/c1-23(45)55-31-33(57-25(3)47)37(59-27(5)49)41-53-21-15-13-11-9-7-8-10-12-14-16-22-54-42-38(60-28(6)50)34(58-26(4)48)32(56-24(2)46)36(62-42)40(52)44-30-19-17-29(18-20-30)43-39(51)35(31)61-41/h17-20,31-38,41-42H,9-16,21-22H2,1-6H3,(H,43,51)(H,44,52).
What are the key properties of (5,7,24,25,26-pentaacetyloxy-3,28-dioxo-9,22,35,36-tetraoxa-2,29-diazatetracyclo[28.2.2.14,8.123,27]hexatriaconta-1(33),30(34),31-trien-15-yn-6-yl) acetate?
(5,7,24,25,26-pentaacetyloxy-3,28-dioxo-9,22,35,36-tetraoxa-2,29-diazatetracyclo[28.2.2.14,8.123,27]hexatriaconta-1(33),30(34),31-trien-15-yn-6-yl) acetate has a molecular weight of 874.89 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7,24,25,26-pentaacetyloxy-3,28-dioxo-9,22,35,36-tetraoxa-2,29-diazatetracyclo[28.2.2.14,8.123,27]hexatriaconta-1(33),30(34),31-trien-15-yn-6-yl) acetate is sourced from PubChem (CID 135062914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).