(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

C30H36N2O6 — CID 40911021

IUPAC(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
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/C30H36N2O6/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/h5,7-8,13,15-16,19,21-24H,6,9-12,14H2,1-4H3,(H,35,36)/t19-,21-,22-,23+,24-,28-,29+,30-/m0/s1
InChIKeyBHKWBTATPFLOTL-LKVDQOIUSA-N
MW520.63 g/mol
LogP5.61
Rot. Bonds4

About (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

(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 (PubChem CID 40911021) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40911021
Molecular FormulaC30H36N2O6
Molecular Weight520.63 g/mol
Exact Mass520.26
IUPAC Name(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
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/C30H36N2O6/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/h5,7-8,13,15-16,19,21-24H,6,9-12,14H2,1-4H3,(H,35,36)/t19-,21-,22-,23+,24-,28-,29+,30-/m0/s1
InChIKeyBHKWBTATPFLOTL-LKVDQOIUSA-N
XLogP5.61
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'phthalimide', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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,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?
The InChIKey is BHKWBTATPFLOTL-LKVDQOIUSA-N. The full InChI is InChI=1S/C30H36N2O6/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/h5,7-8,13,15-16,19,21-24H,6,9-12,14H2,1-4H3,(H,35,36)/t19-,21-,22-,23+,24-,28-,29+,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 520.63 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40911021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).