3-nitro-4-[[5,11,17,23-tetratert-butyl-26-(4-formyl-2-nitrophenoxy)-27,28-dihydroxy-25-pentacyclo[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-dodecaenyl]oxy]benzaldehyde

C58H62N2O10 — CID 101129172

IUPAC3-nitro-4-[[5,11,17,23-tetratert-butyl-26-(4-formyl-2-nitrophenoxy)-27,28-dihydroxy-25-pentacyclo[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-dodecaenyl]oxy]benzaldehyde
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1Oc1ccc(C=O)cc1[N+](=O)[O-])Cc1cc(C(C)(C)C)cc(c1Oc1ccc(C=O)cc1[N+](=O)[O-])Cc1cc(C(C)(C)C)cc(c1O)C2
InChIInChI=1S/C58H62N2O10/c1-55(2,3)43-23-35-19-36-24-44(56(4,5)6)26-38(52(36)64)21-40-28-46(58(10,11)12)30-42(54(40)70-50-16-14-34(32-62)18-48(50)60(67)68)22-41-29-45(57(7,8)9)27-39(20-37(25-43)51(35)63)53(41)69-49-15-13-33(31-61)17-47(49)59(65)66/h13-18,23-32,63-64H,19-22H2,1-12H3
InChIKeyYXBWQTJXJIIWPL-UHFFFAOYSA-N
MW947.14 g/mol
LogP13.99
Rot. Bonds8

About 3-nitro-4-[[5,11,17,23-tetratert-butyl-26-(4-formyl-2-nitrophenoxy)-27,28-dihydroxy-25-pentacyclo[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-dodecaenyl]oxy]benzaldehyde

3-nitro-4-[[5,11,17,23-tetratert-butyl-26-(4-formyl-2-nitrophenoxy)-27,28-dihydroxy-25-pentacyclo[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-dodecaenyl]oxy]benzaldehyde (PubChem CID 101129172) has the molecular formula C58H62N2O10 and a molecular weight of 947.14 g/mol. Its IUPAC name is 3-nitro-4-[[5,11,17,23-tetratert-butyl-26-(4-formyl-2-nitrophenoxy)-27,28-dihydroxy-25-pentacyclo[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-dodecaenyl]oxy]benzaldehyde.

Molecular Properties

Compound Name3-nitro-4-[[5,11,17,23-tetratert-butyl-26-(4-formyl-2-nitrophenoxy)-27,28-dihydroxy-25-pentacyclo[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-dodecaenyl]oxy]benzaldehyde
PubChem CID101129172
Molecular FormulaC58H62N2O10
Molecular Weight947.14 g/mol
Exact Mass946.44
IUPAC Name3-nitro-4-[[5,11,17,23-tetratert-butyl-26-(4-formyl-2-nitrophenoxy)-27,28-dihydroxy-25-pentacyclo[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-dodecaenyl]oxy]benzaldehyde
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1Oc1ccc(C=O)cc1[N+](=O)[O-])Cc1cc(C(C)(C)C)cc(c1Oc1ccc(C=O)cc1[N+](=O)[O-])Cc1cc(C(C)(C)C)cc(c1O)C2
InChIInChI=1S/C58H62N2O10/c1-55(2,3)43-23-35-19-36-24-44(56(4,5)6)26-38(52(36)64)21-40-28-46(58(10,11)12)30-42(54(40)70-50-16-14-34(32-62)18-48(50)60(67)68)22-41-29-45(57(7,8)9)27-39(20-37(25-43)51(35)63)53(41)69-49-15-13-33(31-61)17-47(49)59(65)66/h13-18,23-32,63-64H,19-22H2,1-12H3
InChIKeyYXBWQTJXJIIWPL-UHFFFAOYSA-N
XLogP13.99
TPSA179.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.14
LogP ≤ 513.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-nitro-4-[[5,11,17,23-tetratert-butyl-26-(4-formyl-2-nitrophenoxy)-27,28-dihydroxy-25-pentacyclo[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-dodecaenyl]oxy]benzaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

4-(2,6-dimethylphenoxy)-3-nitrobenzaldehyde
CID 28951798
23-tert-butyl-26,28-dihydroxy-25,27-dipropoxypentacyclo[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-5,11,17-tricarbaldehyde
CID 102573865
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
4-methoxy-3-nitrobenzaldehyde
CID 700608
26,28-dihydroxy-25,27-dimethoxy-17-nitropentacyclo[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-5-carbaldehyde
CID 11375915
3-tert-butyl-4-hydroxy-5-nitrobenzaldehyde
CID 18677371
3-nitro-4-propoxybenzaldehyde
CID 28690176
4-[(3,5-dimethylphenyl)methoxy]-3-nitrobenzaldehyde
CID 60644504
3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde
CID 4770149
4-(4-bromo-3-methylphenoxy)-3-nitrobenzaldehyde
CID 83140133
2-(4-formyl-2-nitrophenoxy)acetic acid
CID 4763784
2-(4-formyl-2-nitrophenoxy)propanamide
CID 43082661

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[[5,11,17,23-tetratert-butyl-26-(4-formyl-2-nitrophenoxy)-27,28-dihydroxy-25-pentacyclo[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-dodecaenyl]oxy]benzaldehyde?
The IUPAC name of 3-nitro-4-[[5,11,17,23-tetratert-butyl-26-(4-formyl-2-nitrophenoxy)-27,28-dihydroxy-25-pentacyclo[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-dodecaenyl]oxy]benzaldehyde (CID 101129172) is 3-nitro-4-[[5,11,17,23-tetratert-butyl-26-(4-formyl-2-nitrophenoxy)-27,28-dihydroxy-25-pentacyclo[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-dodecaenyl]oxy]benzaldehyde.
What is the SMILES notation for 3-nitro-4-[[5,11,17,23-tetratert-butyl-26-(4-formyl-2-nitrophenoxy)-27,28-dihydroxy-25-pentacyclo[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-dodecaenyl]oxy]benzaldehyde?
The canonical SMILES for 3-nitro-4-[[5,11,17,23-tetratert-butyl-26-(4-formyl-2-nitrophenoxy)-27,28-dihydroxy-25-pentacyclo[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-dodecaenyl]oxy]benzaldehyde is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1Oc1ccc(C=O)cc1[N+](=O)[O-])Cc1cc(C(C)(C)C)cc(c1Oc1ccc(C=O)cc1[N+](=O)[O-])Cc1cc(C(C)(C)C)cc(c1O)C2.
What is the InChIKey of 3-nitro-4-[[5,11,17,23-tetratert-butyl-26-(4-formyl-2-nitrophenoxy)-27,28-dihydroxy-25-pentacyclo[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-dodecaenyl]oxy]benzaldehyde?
The InChIKey is YXBWQTJXJIIWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H62N2O10/c1-55(2,3)43-23-35-19-36-24-44(56(4,5)6)26-38(52(36)64)21-40-28-46(58(10,11)12)30-42(54(40)70-50-16-14-34(32-62)18-48(50)60(67)68)22-41-29-45(57(7,8)9)27-39(20-37(25-43)51(35)63)53(41)69-49-15-13-33(31-61)17-47(49)59(65)66/h13-18,23-32,63-64H,19-22H2,1-12H3.
What are the key properties of 3-nitro-4-[[5,11,17,23-tetratert-butyl-26-(4-formyl-2-nitrophenoxy)-27,28-dihydroxy-25-pentacyclo[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-dodecaenyl]oxy]benzaldehyde?
3-nitro-4-[[5,11,17,23-tetratert-butyl-26-(4-formyl-2-nitrophenoxy)-27,28-dihydroxy-25-pentacyclo[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-dodecaenyl]oxy]benzaldehyde has a molecular weight of 947.14 g/mol, XLogP of 13.99, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[[5,11,17,23-tetratert-butyl-26-(4-formyl-2-nitrophenoxy)-27,28-dihydroxy-25-pentacyclo[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-dodecaenyl]oxy]benzaldehyde is sourced from PubChem (CID 101129172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).