(1S,4S,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-15-(4-methylphenyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid

C31H39NO4 — CID 124867992

IUPAC(1S,4S,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-15-(4-methylphenyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
SMILESCc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]24C=C(C(C)C)[C@@H]3C[C@@H]2[C@@]2(C)CCC[C@@](C)(C(=O)O)[C@H]2CC4)cc1
InChIInChI=1S/C31H39NO4/c1-17(2)21-16-31-14-11-22-29(4,12-6-13-30(22,5)28(35)36)23(31)15-20(21)24-25(31)27(34)32(26(24)33)19-9-7-18(3)8-10-19/h7-10,16-17,20,22-25H,6,11-15H2,1-5H3,(H,35,36)/t20-,22-,23+,24+,25-,29-,30+,31-/m0/s1
InChIKeyYAHGOSRWKWIBRM-PONNUNSJSA-N
MW489.66 g/mol
LogP6.01
Rot. Bonds3

About (1S,4S,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-15-(4-methylphenyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid

(1S,4S,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-15-(4-methylphenyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid (PubChem CID 124867992) has the molecular formula C31H39NO4 and a molecular weight of 489.66 g/mol. Its IUPAC name is (1S,4S,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-15-(4-methylphenyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-15-(4-methylphenyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
PubChem CID124867992
Molecular FormulaC31H39NO4
Molecular Weight489.66 g/mol
Exact Mass489.29
IUPAC Name(1S,4S,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-15-(4-methylphenyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
SMILESCc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]24C=C(C(C)C)[C@@H]3C[C@@H]2[C@@]2(C)CCC[C@@](C)(C(=O)O)[C@H]2CC4)cc1
InChIInChI=1S/C31H39NO4/c1-17(2)21-16-31-14-11-22-29(4,12-6-13-30(22,5)28(35)36)23(31)15-20(21)24-25(31)27(34)32(26(24)33)19-9-7-18(3)8-10-19/h7-10,16-17,20,22-25H,6,11-15H2,1-5H3,(H,35,36)/t20-,22-,23+,24+,25-,29-,30+,31-/m0/s1
InChIKeyYAHGOSRWKWIBRM-PONNUNSJSA-N
XLogP6.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,4S,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-15-(4-methylphenyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid with MolForge

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Related Compounds

(1R,4R,5R,9S,10R,12S,13S,17R)-5,9-dimethyl-15-(4-methylphenyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 41007795
(1R,4S,5R,9S,10R,12R,13S,17R)-5,9-dimethyl-15-(4-methylphenyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 163074417
(1S,4S,5R,9R,10S,12S,13R,17R)-5,9-dimethyl-14,16-dioxo-15-phenyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 98657308
(1S,4S,5S,9S,10S,12R,13S,17S)-15-(4-carboxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 99735043
(1R,4R,5S,9S,10S,12R,13S,17S)-15-(4-carboxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 99735046
sodium 4-(5-carboxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-en-15-yl)benzoate
CID 90661208
(1S,4S,5R,9R,10S,12S,13S,17S)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-(4-sulfamoylphenyl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 124772808
(1R,4R,5R,9R,10S,12R,13R,17R)-15-(3-carboxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 98135085
(1S,4S,5R,9R,10S,12R,13S,17R)-15-(2-hydroxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 163071761
15-(2-carboxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 3429744
(1S,4S,5R,9R,10S,12R,13R,17R)-5,9-dimethyl-15-(3-nitrophenyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 40911021
(1S,4R,5R,9R,10S,12R,13S,17R)-15-[3-[hydroxy(oxido)amino]phenyl]-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 163151778

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-15-(4-methylphenyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid?
The IUPAC name of (1S,4S,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-15-(4-methylphenyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid (CID 124867992) is (1S,4S,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-15-(4-methylphenyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid.
What is the SMILES notation for (1S,4S,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-15-(4-methylphenyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid?
The canonical SMILES for (1S,4S,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-15-(4-methylphenyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid is Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]24C=C(C(C)C)[C@@H]3C[C@@H]2[C@@]2(C)CCC[C@@](C)(C(=O)O)[C@H]2CC4)cc1.
What is the InChIKey of (1S,4S,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-15-(4-methylphenyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid?
The InChIKey is YAHGOSRWKWIBRM-PONNUNSJSA-N. The full InChI is InChI=1S/C31H39NO4/c1-17(2)21-16-31-14-11-22-29(4,12-6-13-30(22,5)28(35)36)23(31)15-20(21)24-25(31)27(34)32(26(24)33)19-9-7-18(3)8-10-19/h7-10,16-17,20,22-25H,6,11-15H2,1-5H3,(H,35,36)/t20-,22-,23+,24+,25-,29-,30+,31-/m0/s1.
What are the key properties of (1S,4S,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-15-(4-methylphenyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid?
(1S,4S,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-15-(4-methylphenyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid has a molecular weight of 489.66 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-15-(4-methylphenyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid is sourced from PubChem (CID 124867992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).