(14Z)-2,2,32-trimethyl-24-nitro-8,21,29-trioxa-32-azapentacyclo[20.6.2.11,4.13,7.026,30]dotriaconta-3,5,7(31),14,22,24,26(30),27-octaene-9,20-dione

C31H34N2O7 — CID 122389408

IUPAC(14Z)-2,2,32-trimethyl-24-nitro-8,21,29-trioxa-32-azapentacyclo[20.6.2.11,4.13,7.026,30]dotriaconta-3,5,7(31),14,22,24,26(30),27-octaene-9,20-dione
SMILESCN1c2ccc3cc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])cc(c1O2)OC(=O)CCCC/C=C\CCCCC(=O)O3
InChIInChI=1S/C31H34N2O7/c1-30(2)24-20-23-14-15-25(24)32(3)31(30)17-16-21-18-22(33(36)37)19-26(29(21)40-31)39-28(35)13-11-9-7-5-4-6-8-10-12-27(34)38-23/h4-5,14-20H,6-13H2,1-3H3/b5-4-
InChIKeyKASDHYCAQMHLBS-PLNGDYQASA-N
MW546.62 g/mol
LogP6.63
Rot. Bonds1

About (14Z)-2,2,32-trimethyl-24-nitro-8,21,29-trioxa-32-azapentacyclo[20.6.2.11,4.13,7.026,30]dotriaconta-3,5,7(31),14,22,24,26(30),27-octaene-9,20-dione

(14Z)-2,2,32-trimethyl-24-nitro-8,21,29-trioxa-32-azapentacyclo[20.6.2.11,4.13,7.026,30]dotriaconta-3,5,7(31),14,22,24,26(30),27-octaene-9,20-dione (PubChem CID 122389408) has the molecular formula C31H34N2O7 and a molecular weight of 546.62 g/mol. Its IUPAC name is (14Z)-2,2,32-trimethyl-24-nitro-8,21,29-trioxa-32-azapentacyclo[20.6.2.11,4.13,7.026,30]dotriaconta-3,5,7(31),14,22,24,26(30),27-octaene-9,20-dione.

Molecular Properties

Compound Name(14Z)-2,2,32-trimethyl-24-nitro-8,21,29-trioxa-32-azapentacyclo[20.6.2.11,4.13,7.026,30]dotriaconta-3,5,7(31),14,22,24,26(30),27-octaene-9,20-dione
PubChem CID122389408
Molecular FormulaC31H34N2O7
Molecular Weight546.62 g/mol
Exact Mass546.24
IUPAC Name(14Z)-2,2,32-trimethyl-24-nitro-8,21,29-trioxa-32-azapentacyclo[20.6.2.11,4.13,7.026,30]dotriaconta-3,5,7(31),14,22,24,26(30),27-octaene-9,20-dione
SMILESCN1c2ccc3cc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])cc(c1O2)OC(=O)CCCC/C=C\CCCCC(=O)O3
InChIInChI=1S/C31H34N2O7/c1-30(2)24-20-23-14-15-25(24)32(3)31(30)17-16-21-18-22(33(36)37)19-26(29(21)40-31)39-28(35)13-11-9-7-5-4-6-8-10-12-27(34)38-23/h4-5,14-20H,6-13H2,1-3H3/b5-4-
InChIKeyKASDHYCAQMHLBS-PLNGDYQASA-N
XLogP6.63
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (14Z)-2,2,32-trimethyl-24-nitro-8,21,29-trioxa-32-azapentacyclo[20.6.2.11,4.13,7.026,30]dotriaconta-3,5,7(31),14,22,24,26(30),27-octaene-9,20-dione with MolForge

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Related Compounds

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1',3',3'-trimethyl-5'-nitrospiro[chromene-2,2'-indole]
CID 3007719
1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-ol
CID 14766372
8-(iodomethyl)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 11259752
(2S)-1',3',3'-trimethyl-7-nitrospiro[chromene-2,2'-indole]
CID 40636806
(2R)-6-bromo-1',3',3'-trimethyl-5'-nitrospiro[chromene-2,2'-indole]
CID 7360783
ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 157271788
(Z)-3-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)prop-2-enal
CID 177452266
2-(8-bromo-3',3'-dimethyl-5',6-dinitrospiro[chromene-2,2'-indole]-1'-yl)ethanol
CID 3104860
3',3'-diethyl-8-methoxy-1'-methyl-6-nitrospiro[chromene-2,2'-indole]
CID 19083785
(2R)-6-methoxy-1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]
CID 1100892
[(2R)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methyl 2-methylprop-2-enoate
CID 7327401

Frequently Asked Questions

What is the IUPAC name of (14Z)-2,2,32-trimethyl-24-nitro-8,21,29-trioxa-32-azapentacyclo[20.6.2.11,4.13,7.026,30]dotriaconta-3,5,7(31),14,22,24,26(30),27-octaene-9,20-dione?
The IUPAC name of (14Z)-2,2,32-trimethyl-24-nitro-8,21,29-trioxa-32-azapentacyclo[20.6.2.11,4.13,7.026,30]dotriaconta-3,5,7(31),14,22,24,26(30),27-octaene-9,20-dione (CID 122389408) is (14Z)-2,2,32-trimethyl-24-nitro-8,21,29-trioxa-32-azapentacyclo[20.6.2.11,4.13,7.026,30]dotriaconta-3,5,7(31),14,22,24,26(30),27-octaene-9,20-dione.
What is the SMILES notation for (14Z)-2,2,32-trimethyl-24-nitro-8,21,29-trioxa-32-azapentacyclo[20.6.2.11,4.13,7.026,30]dotriaconta-3,5,7(31),14,22,24,26(30),27-octaene-9,20-dione?
The canonical SMILES for (14Z)-2,2,32-trimethyl-24-nitro-8,21,29-trioxa-32-azapentacyclo[20.6.2.11,4.13,7.026,30]dotriaconta-3,5,7(31),14,22,24,26(30),27-octaene-9,20-dione is CN1c2ccc3cc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])cc(c1O2)OC(=O)CCCC/C=C\CCCCC(=O)O3.
What is the InChIKey of (14Z)-2,2,32-trimethyl-24-nitro-8,21,29-trioxa-32-azapentacyclo[20.6.2.11,4.13,7.026,30]dotriaconta-3,5,7(31),14,22,24,26(30),27-octaene-9,20-dione?
The InChIKey is KASDHYCAQMHLBS-PLNGDYQASA-N. The full InChI is InChI=1S/C31H34N2O7/c1-30(2)24-20-23-14-15-25(24)32(3)31(30)17-16-21-18-22(33(36)37)19-26(29(21)40-31)39-28(35)13-11-9-7-5-4-6-8-10-12-27(34)38-23/h4-5,14-20H,6-13H2,1-3H3/b5-4-.
What are the key properties of (14Z)-2,2,32-trimethyl-24-nitro-8,21,29-trioxa-32-azapentacyclo[20.6.2.11,4.13,7.026,30]dotriaconta-3,5,7(31),14,22,24,26(30),27-octaene-9,20-dione?
(14Z)-2,2,32-trimethyl-24-nitro-8,21,29-trioxa-32-azapentacyclo[20.6.2.11,4.13,7.026,30]dotriaconta-3,5,7(31),14,22,24,26(30),27-octaene-9,20-dione has a molecular weight of 546.62 g/mol, XLogP of 6.63, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (14Z)-2,2,32-trimethyl-24-nitro-8,21,29-trioxa-32-azapentacyclo[20.6.2.11,4.13,7.026,30]dotriaconta-3,5,7(31),14,22,24,26(30),27-octaene-9,20-dione is sourced from PubChem (CID 122389408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).