(1R,2S,6S,14S,15R,19S)-11,15-dimethoxy-19-nitro-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-5-carbaldehyde

C21H22N2O6 — CID 98105619

IUPAC(1R,2S,6S,14S,15R,19S)-11,15-dimethoxy-19-nitro-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-5-carbaldehyde
SMILESCOc1ccc2c3c1O[C@@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4[N+](=O)[O-])[C@H](C2)N(C=O)CC[C@]315
InChIInChI=1S/C21H22N2O6/c1-27-13-4-3-12-9-14-19-5-6-21(28-2,15(10-19)23(25)26)18-20(19,7-8-22(14)11-24)16(12)17(13)29-18/h3-6,11,14-15,18H,7-10H2,1-2H3/t14-,15-,18-,19+,20-,21+/m0/s1
InChIKeyHPDRZNAVNJHXRU-ADUPISGUSA-N
MW398.42 g/mol
LogP1.47
Rot. Bonds4

About (1R,2S,6S,14S,15R,19S)-11,15-dimethoxy-19-nitro-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-5-carbaldehyde

(1R,2S,6S,14S,15R,19S)-11,15-dimethoxy-19-nitro-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-5-carbaldehyde (PubChem CID 98105619) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is (1R,2S,6S,14S,15R,19S)-11,15-dimethoxy-19-nitro-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-5-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,6S,14S,15R,19S)-11,15-dimethoxy-19-nitro-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-5-carbaldehyde
PubChem CID98105619
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name(1R,2S,6S,14S,15R,19S)-11,15-dimethoxy-19-nitro-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-5-carbaldehyde
SMILESCOc1ccc2c3c1O[C@@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4[N+](=O)[O-])[C@H](C2)N(C=O)CC[C@]315
InChIInChI=1S/C21H22N2O6/c1-27-13-4-3-12-9-14-19-5-6-21(28-2,15(10-19)23(25)26)18-20(19,7-8-22(14)11-24)16(12)17(13)29-18/h3-6,11,14-15,18H,7-10H2,1-2H3/t14-,15-,18-,19+,20-,21+/m0/s1
InChIKeyHPDRZNAVNJHXRU-ADUPISGUSA-N
XLogP1.47
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,6S,14S,15R,19S)-11,15-dimethoxy-19-nitro-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-5-carbaldehyde with MolForge

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Related Compounds

(1R,2S,6S,14R,15R,19S)-11,15-dimethoxy-19-nitro-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-5-carbaldehyde
CID 98105618
(1R,2S,6R,14R,15S,19R)-11,15-dimethoxy-5-methyl-19-(3-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene
CID 46227761
1-[(1S,2S,6R,14S,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 98475102
1-[(2S,6R,14R,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 129023747
1-[(1R,2S,6R,14R,15S,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 13324122
(2S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxylic acid;hydrochloride
CID 166597391
[(1R,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]methanamine
CID 23631378
11,15-dimethoxy-5-methyl-19-phenyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene
CID 75178921
1-[(2S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanol
CID 59888095
[(1R,2S,6R,14R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-phenylmethanone
CID 138756679
(1R,2S,6S,16S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxylic acid
CID 59939575
ethyl (1R,2S,6S,14R,15S,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxylate
CID 124902158

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,14S,15R,19S)-11,15-dimethoxy-19-nitro-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-5-carbaldehyde?
The IUPAC name of (1R,2S,6S,14S,15R,19S)-11,15-dimethoxy-19-nitro-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-5-carbaldehyde (CID 98105619) is (1R,2S,6S,14S,15R,19S)-11,15-dimethoxy-19-nitro-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-5-carbaldehyde.
What is the SMILES notation for (1R,2S,6S,14S,15R,19S)-11,15-dimethoxy-19-nitro-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-5-carbaldehyde?
The canonical SMILES for (1R,2S,6S,14S,15R,19S)-11,15-dimethoxy-19-nitro-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-5-carbaldehyde is COc1ccc2c3c1O[C@@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4[N+](=O)[O-])[C@H](C2)N(C=O)CC[C@]315.
What is the InChIKey of (1R,2S,6S,14S,15R,19S)-11,15-dimethoxy-19-nitro-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-5-carbaldehyde?
The InChIKey is HPDRZNAVNJHXRU-ADUPISGUSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-27-13-4-3-12-9-14-19-5-6-21(28-2,15(10-19)23(25)26)18-20(19,7-8-22(14)11-24)16(12)17(13)29-18/h3-6,11,14-15,18H,7-10H2,1-2H3/t14-,15-,18-,19+,20-,21+/m0/s1.
What are the key properties of (1R,2S,6S,14S,15R,19S)-11,15-dimethoxy-19-nitro-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-5-carbaldehyde?
(1R,2S,6S,14S,15R,19S)-11,15-dimethoxy-19-nitro-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-5-carbaldehyde has a molecular weight of 398.42 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,14S,15R,19S)-11,15-dimethoxy-19-nitro-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-5-carbaldehyde is sourced from PubChem (CID 98105619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).