5,17-ditert-butyl-26,28-didecoxy-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

C56H78N2O8 — CID 10819577

IUPAC5,17-ditert-butyl-26,28-didecoxy-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
SMILESCCCCCCCCCCOc1c2cc(C(C)(C)C)cc1Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCCCCCCCCC)Cc1cc([N+](=O)[O-])cc(c1O)C2
InChIInChI=1S/C56H78N2O8/c1-9-11-13-15-17-19-21-23-25-65-53-43-27-39-35-49(57(61)62)37-41(51(39)59)29-45-33-48(56(6,7)8)34-46(54(45)66-26-24-22-20-18-16-14-12-10-2)30-42-38-50(58(63)64)36-40(52(42)60)28-44(53)32-47(31-43)55(3,4)5/h31-38,59-60H,9-30H2,1-8H3
InChIKeyXPXZXBZLUFVEGZ-UHFFFAOYSA-N
MW907.25 g/mol
LogP15.22
Rot. Bonds22

About 5,17-ditert-butyl-26,28-didecoxy-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

5,17-ditert-butyl-26,28-didecoxy-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 10819577) has the molecular formula C56H78N2O8 and a molecular weight of 907.25 g/mol. Its IUPAC name is 5,17-ditert-butyl-26,28-didecoxy-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 Name5,17-ditert-butyl-26,28-didecoxy-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 CID10819577
Molecular FormulaC56H78N2O8
Molecular Weight907.25 g/mol
Exact Mass906.58
IUPAC Name5,17-ditert-butyl-26,28-didecoxy-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
SMILESCCCCCCCCCCOc1c2cc(C(C)(C)C)cc1Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCCCCCCCCC)Cc1cc([N+](=O)[O-])cc(c1O)C2
InChIInChI=1S/C56H78N2O8/c1-9-11-13-15-17-19-21-23-25-65-53-43-27-39-35-49(57(61)62)37-41(51(39)59)29-45-33-48(56(6,7)8)34-46(54(45)66-26-24-22-20-18-16-14-12-10-2)30-42-38-50(58(63)64)36-40(52(42)60)28-44(53)32-47(31-43)55(3,4)5/h31-38,59-60H,9-30H2,1-8H3
InChIKeyXPXZXBZLUFVEGZ-UHFFFAOYSA-N
XLogP15.22
TPSA145.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.25
LogP ≤ 515.22
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 5,17-ditert-butyl-26,28-didecoxy-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,17-ditert-butyl-26,28-didecoxy-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 5,17-ditert-butyl-26,28-didecoxy-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 10819577) is 5,17-ditert-butyl-26,28-didecoxy-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 5,17-ditert-butyl-26,28-didecoxy-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 5,17-ditert-butyl-26,28-didecoxy-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 CCCCCCCCCCOc1c2cc(C(C)(C)C)cc1Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCCCCCCCCC)Cc1cc([N+](=O)[O-])cc(c1O)C2.
What is the InChIKey of 5,17-ditert-butyl-26,28-didecoxy-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 XPXZXBZLUFVEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H78N2O8/c1-9-11-13-15-17-19-21-23-25-65-53-43-27-39-35-49(57(61)62)37-41(51(39)59)29-45-33-48(56(6,7)8)34-46(54(45)66-26-24-22-20-18-16-14-12-10-2)30-42-38-50(58(63)64)36-40(52(42)60)28-44(53)32-47(31-43)55(3,4)5/h31-38,59-60H,9-30H2,1-8H3.
What are the key properties of 5,17-ditert-butyl-26,28-didecoxy-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?
5,17-ditert-butyl-26,28-didecoxy-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 907.25 g/mol, XLogP of 15.22, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17-ditert-butyl-26,28-didecoxy-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 10819577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).