(4R,9R,17S,22S)-27-[(2,4-dinitrophenyl)diazenyl]-4,22-diphenyl-3,10,13,16,23-pentaoxatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-trien-29-ol

C42H46N4O10 — CID 136900112

IUPAC(4R,9R,17S,22S)-27-[(2,4-dinitrophenyl)diazenyl]-4,22-diphenyl-3,10,13,16,23-pentaoxatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-trien-29-ol
SMILESO=[N+]([O-])c1ccc(/N=N/c2cc3c(O)c(c2)CO[C@@]2(c4ccccc4)CCCC[C@H]2OCCOCCO[C@H]2CCCC[C@@]2(c2ccccc2)OC3)c([N+](=O)[O-])c1
InChIInChI=1S/C42H46N4O10/c47-40-30-25-34(43-44-36-18-17-35(45(48)49)27-37(36)46(50)51)26-31(40)29-56-42(33-13-5-2-6-14-33)20-10-8-16-39(42)54-24-22-52-21-23-53-38-15-7-9-19-41(38,55-28-30)32-11-3-1-4-12-32/h1-6,11-14,17-18,25-27,38-39,47H,7-10,15-16,19-24,28-29H2/b44-43+/t38-,39+,41-,42+
InChIKeyHKINNXFKQQNGJK-WDDOQQNYSA-N
MW766.85 g/mol
LogP9.40
Rot. Bonds6

About (4R,9R,17S,22S)-27-[(2,4-dinitrophenyl)diazenyl]-4,22-diphenyl-3,10,13,16,23-pentaoxatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-trien-29-ol

(4R,9R,17S,22S)-27-[(2,4-dinitrophenyl)diazenyl]-4,22-diphenyl-3,10,13,16,23-pentaoxatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-trien-29-ol (PubChem CID 136900112) has the molecular formula C42H46N4O10 and a molecular weight of 766.85 g/mol. Its IUPAC name is (4R,9R,17S,22S)-27-[(2,4-dinitrophenyl)diazenyl]-4,22-diphenyl-3,10,13,16,23-pentaoxatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-trien-29-ol.

Molecular Properties

Compound Name(4R,9R,17S,22S)-27-[(2,4-dinitrophenyl)diazenyl]-4,22-diphenyl-3,10,13,16,23-pentaoxatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-trien-29-ol
PubChem CID136900112
Molecular FormulaC42H46N4O10
Molecular Weight766.85 g/mol
Exact Mass766.32
IUPAC Name(4R,9R,17S,22S)-27-[(2,4-dinitrophenyl)diazenyl]-4,22-diphenyl-3,10,13,16,23-pentaoxatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-trien-29-ol
SMILESO=[N+]([O-])c1ccc(/N=N/c2cc3c(O)c(c2)CO[C@@]2(c4ccccc4)CCCC[C@H]2OCCOCCO[C@H]2CCCC[C@@]2(c2ccccc2)OC3)c([N+](=O)[O-])c1
InChIInChI=1S/C42H46N4O10/c47-40-30-25-34(43-44-36-18-17-35(45(48)49)27-37(36)46(50)51)26-31(40)29-56-42(33-13-5-2-6-14-33)20-10-8-16-39(42)54-24-22-52-21-23-53-38-15-7-9-19-41(38,55-28-30)32-11-3-1-4-12-32/h1-6,11-14,17-18,25-27,38-39,47H,7-10,15-16,19-24,28-29H2/b44-43+/t38-,39+,41-,42+
InChIKeyHKINNXFKQQNGJK-WDDOQQNYSA-N
XLogP9.40
TPSA177.38 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.85
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R,9R,17S,22S)-27-[(2,4-dinitrophenyl)diazenyl]-4,22-diphenyl-3,10,13,16,23-pentaoxatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-trien-29-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,9R,17S,22S)-27-[(2,4-dinitrophenyl)diazenyl]-4,22-diphenyl-3,10,13,16,23-pentaoxatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-trien-29-ol?
The IUPAC name of (4R,9R,17S,22S)-27-[(2,4-dinitrophenyl)diazenyl]-4,22-diphenyl-3,10,13,16,23-pentaoxatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-trien-29-ol (CID 136900112) is (4R,9R,17S,22S)-27-[(2,4-dinitrophenyl)diazenyl]-4,22-diphenyl-3,10,13,16,23-pentaoxatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-trien-29-ol.
What is the SMILES notation for (4R,9R,17S,22S)-27-[(2,4-dinitrophenyl)diazenyl]-4,22-diphenyl-3,10,13,16,23-pentaoxatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-trien-29-ol?
The canonical SMILES for (4R,9R,17S,22S)-27-[(2,4-dinitrophenyl)diazenyl]-4,22-diphenyl-3,10,13,16,23-pentaoxatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-trien-29-ol is O=[N+]([O-])c1ccc(/N=N/c2cc3c(O)c(c2)CO[C@@]2(c4ccccc4)CCCC[C@H]2OCCOCCO[C@H]2CCCC[C@@]2(c2ccccc2)OC3)c([N+](=O)[O-])c1.
What is the InChIKey of (4R,9R,17S,22S)-27-[(2,4-dinitrophenyl)diazenyl]-4,22-diphenyl-3,10,13,16,23-pentaoxatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-trien-29-ol?
The InChIKey is HKINNXFKQQNGJK-WDDOQQNYSA-N. The full InChI is InChI=1S/C42H46N4O10/c47-40-30-25-34(43-44-36-18-17-35(45(48)49)27-37(36)46(50)51)26-31(40)29-56-42(33-13-5-2-6-14-33)20-10-8-16-39(42)54-24-22-52-21-23-53-38-15-7-9-19-41(38,55-28-30)32-11-3-1-4-12-32/h1-6,11-14,17-18,25-27,38-39,47H,7-10,15-16,19-24,28-29H2/b44-43+/t38-,39+,41-,42+.
What are the key properties of (4R,9R,17S,22S)-27-[(2,4-dinitrophenyl)diazenyl]-4,22-diphenyl-3,10,13,16,23-pentaoxatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-trien-29-ol?
(4R,9R,17S,22S)-27-[(2,4-dinitrophenyl)diazenyl]-4,22-diphenyl-3,10,13,16,23-pentaoxatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-trien-29-ol has a molecular weight of 766.85 g/mol, XLogP of 9.40, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,9R,17S,22S)-27-[(2,4-dinitrophenyl)diazenyl]-4,22-diphenyl-3,10,13,16,23-pentaoxatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-trien-29-ol is sourced from PubChem (CID 136900112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).