5,11-ditert-butyl-17,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol

C36H38N2O8 — CID 10699174

About 5,11-ditert-butyl-17,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol

5,11-ditert-butyl-17,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol (PubChem CID 10699174) has the molecular formula C36H38N2O8 and a molecular weight of 626.71 g/mol. Its IUPAC name is 5,11-ditert-butyl-17,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol.

Molecular Properties

• Compound Name: 5,11-ditert-butyl-17,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol
• PubChem CID: 10699174
• Molecular Formula: C36H38N2O8
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.26
• IUPAC Name: 5,11-ditert-butyl-17,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol
• SMILES: CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)C2
• InChI: InChI=1S/C36H38N2O8/c1-35(2,3)27-11-19-7-20-12-28(36(4,5)6)14-22(32(20)40)9-24-16-30(38(45)46)18-26(34(24)42)10-25-17-29(37(43)44)15-23(33(25)41)8-21(13-27)31(19)39/h11-18,39-42H,7-10H2,1-6H3
• InChIKey: UOHIKVAHVMDUMW-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 167.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,11-ditert-butyl-17,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol?

The IUPAC name of 5,11-ditert-butyl-17,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol (CID 10699174) is 5,11-ditert-butyl-17,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol.

What is the SMILES notation for 5,11-ditert-butyl-17,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol?

The canonical SMILES for 5,11-ditert-butyl-17,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)C2.

What is the InChIKey of 5,11-ditert-butyl-17,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol?

The InChIKey is UOHIKVAHVMDUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O8/c1-35(2,3)27-11-19-7-20-12-28(36(4,5)6)14-22(32(20)40)9-24-16-30(38(45)46)18-26(34(24)42)10-25-17-29(37(43)44)15-23(33(25)41)8-21(13-27)31(19)39/h11-18,39-42H,7-10H2,1-6H3.

What are the key properties of 5,11-ditert-butyl-17,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol?

5,11-ditert-butyl-17,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol has a molecular weight of 626.71 g/mol, XLogP of 7.60, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11-ditert-butyl-17,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol is sourced from PubChem (CID 10699174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).