26,28-dibutoxy-5,17-ditert-butyl-11,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol

C44H54N2O8 — CID 10556943

IUPAC26,28-dibutoxy-5,17-ditert-butyl-11,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol
SMILESCCCCOc1c2cc(C(C)(C)C)cc1Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCCC)Cc1cc([N+](=O)[O-])cc(c1O)C2
InChIInChI=1S/C44H54N2O8/c1-9-11-13-53-41-31-15-27-23-37(45(49)50)25-29(39(27)47)17-33-21-36(44(6,7)8)22-34(42(33)54-14-12-10-2)18-30-26-38(46(51)52)24-28(40(30)48)16-32(41)20-35(19-31)43(3,4)5/h19-26,47-48H,9-18H2,1-8H3
InChIKeyBMMQYMXGINUTSF-UHFFFAOYSA-N
MW738.92 g/mol
LogP10.54
Rot. Bonds10

About 26,28-dibutoxy-5,17-ditert-butyl-11,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol

26,28-dibutoxy-5,17-ditert-butyl-11,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol (PubChem CID 10556943) has the molecular formula C44H54N2O8 and a molecular weight of 738.92 g/mol. Its IUPAC name is 26,28-dibutoxy-5,17-ditert-butyl-11,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol.

Molecular Properties

Compound Name26,28-dibutoxy-5,17-ditert-butyl-11,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol
PubChem CID10556943
Molecular FormulaC44H54N2O8
Molecular Weight738.92 g/mol
Exact Mass738.39
IUPAC Name26,28-dibutoxy-5,17-ditert-butyl-11,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol
SMILESCCCCOc1c2cc(C(C)(C)C)cc1Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCCC)Cc1cc([N+](=O)[O-])cc(c1O)C2
InChIInChI=1S/C44H54N2O8/c1-9-11-13-53-41-31-15-27-23-37(45(49)50)25-29(39(27)47)17-33-21-36(44(6,7)8)22-34(42(33)54-14-12-10-2)18-30-26-38(46(51)52)24-28(40(30)48)16-32(41)20-35(19-31)43(3,4)5/h19-26,47-48H,9-18H2,1-8H3
InChIKeyBMMQYMXGINUTSF-UHFFFAOYSA-N
XLogP10.54
TPSA145.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.92
LogP ≤ 510.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 26,28-dibutoxy-5,17-ditert-butyl-11,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 26,28-dibutoxy-5,17-ditert-butyl-11,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol?
The IUPAC name of 26,28-dibutoxy-5,17-ditert-butyl-11,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol (CID 10556943) is 26,28-dibutoxy-5,17-ditert-butyl-11,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol.
What is the SMILES notation for 26,28-dibutoxy-5,17-ditert-butyl-11,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol?
The canonical SMILES for 26,28-dibutoxy-5,17-ditert-butyl-11,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol is CCCCOc1c2cc(C(C)(C)C)cc1Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCCC)Cc1cc([N+](=O)[O-])cc(c1O)C2.
What is the InChIKey of 26,28-dibutoxy-5,17-ditert-butyl-11,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol?
The InChIKey is BMMQYMXGINUTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N2O8/c1-9-11-13-53-41-31-15-27-23-37(45(49)50)25-29(39(27)47)17-33-21-36(44(6,7)8)22-34(42(33)54-14-12-10-2)18-30-26-38(46(51)52)24-28(40(30)48)16-32(41)20-35(19-31)43(3,4)5/h19-26,47-48H,9-18H2,1-8H3.
What are the key properties of 26,28-dibutoxy-5,17-ditert-butyl-11,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol?
26,28-dibutoxy-5,17-ditert-butyl-11,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol has a molecular weight of 738.92 g/mol, XLogP of 10.54, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 26,28-dibutoxy-5,17-ditert-butyl-11,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol is sourced from PubChem (CID 10556943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).