(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

C30H37N2O6- — CID 163151778

IUPAC(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
SMILESCC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2C[C@@H]1[C@@H]1C(=O)N(c2cccc(N([O-])O)c2)C(=O)[C@H]13
InChIInChI=1S/C30H37N2O6/c1-16(2)20-15-30-12-9-21-28(3,10-6-11-29(21,4)27(35)36)22(30)14-19(20)23-24(30)26(34)31(25(23)33)17-7-5-8-18(13-17)32(37)38/h5,7-8,13,15-16,19,21-24,37H,6,9-12,14H2,1-4H3,(H,35,36)/q-1/t19-,21+,22-,23-,24-,28-,29+,30-/m0/s1
InChIKeyALTZJQCHPUENJC-VGKAWIAYSA-N
MW521.63 g/mol
LogP5.40
Rot. Bonds4

About (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

(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 (PubChem CID 163151778) has the molecular formula C30H37N2O6- and a molecular weight of 521.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163151778
Molecular FormulaC30H37N2O6-
Molecular Weight521.63 g/mol
Exact Mass521.27
IUPAC Name(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
SMILESCC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2C[C@@H]1[C@@H]1C(=O)N(c2cccc(N([O-])O)c2)C(=O)[C@H]13
InChIInChI=1S/C30H37N2O6/c1-16(2)20-15-30-12-9-21-28(3,10-6-11-29(21,4)27(35)36)22(30)14-19(20)23-24(30)26(34)31(25(23)33)17-7-5-8-18(13-17)32(37)38/h5,7-8,13,15-16,19,21-24,37H,6,9-12,14H2,1-4H3,(H,35,36)/q-1/t19-,21+,22-,23-,24-,28-,29+,30-/m0/s1
InChIKeyALTZJQCHPUENJC-VGKAWIAYSA-N
XLogP5.40
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.63
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
(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,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
(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
15-(3-carboxylatophenyl)-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-carboxylate
CID 73149975
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2C[C@@H]1[C@@H]1C(=O)N(c2cccc(N([O-])O)c2)C(=O)[C@H]13.
What is the InChIKey of (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?
The InChIKey is ALTZJQCHPUENJC-VGKAWIAYSA-N. The full InChI is InChI=1S/C30H37N2O6/c1-16(2)20-15-30-12-9-21-28(3,10-6-11-29(21,4)27(35)36)22(30)14-19(20)23-24(30)26(34)31(25(23)33)17-7-5-8-18(13-17)32(37)38/h5,7-8,13,15-16,19,21-24,37H,6,9-12,14H2,1-4H3,(H,35,36)/q-1/t19-,21+,22-,23-,24-,28-,29+,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 521.63 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163151778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).