ethyl (1S,2R,4R,8S,9R,12R,13R,16S)-16-acetyloxy-8-(N-methoxy-C-methylcarbonimidoyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-diene-5-carboxylate

C28H40N2O6 — CID 129448293

IUPACethyl (1S,2R,4R,8S,9R,12R,13R,16S)-16-acetyloxy-8-(N-methoxy-C-methylcarbonimidoyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-diene-5-carboxylate
SMILESCCOC(=O)C1=NO[C@@]2(C(C)=NOC)[C@@H]1C[C@@H]1[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C28H40N2O6/c1-7-34-25(32)24-23-15-22-20-9-8-18-14-19(35-17(3)31)10-12-26(18,4)21(20)11-13-27(22,5)28(23,36-30-24)16(2)29-33-6/h8,19-23H,7,9-15H2,1-6H3/t19-,20-,21+,22+,23+,26-,27+,28-/m0/s1
InChIKeyUMRHNFCWSRDOLX-XCZMPZEPSA-N
MW500.64 g/mol
LogP4.82
Rot. Bonds5

About ethyl (1S,2R,4R,8S,9R,12R,13R,16S)-16-acetyloxy-8-(N-methoxy-C-methylcarbonimidoyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-diene-5-carboxylate

ethyl (1S,2R,4R,8S,9R,12R,13R,16S)-16-acetyloxy-8-(N-methoxy-C-methylcarbonimidoyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-diene-5-carboxylate (PubChem CID 129448293) has the molecular formula C28H40N2O6 and a molecular weight of 500.64 g/mol. Its IUPAC name is ethyl (1S,2R,4R,8S,9R,12R,13R,16S)-16-acetyloxy-8-(N-methoxy-C-methylcarbonimidoyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-diene-5-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,4R,8S,9R,12R,13R,16S)-16-acetyloxy-8-(N-methoxy-C-methylcarbonimidoyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-diene-5-carboxylate
PubChem CID129448293
Molecular FormulaC28H40N2O6
Molecular Weight500.64 g/mol
Exact Mass500.29
IUPAC Nameethyl (1S,2R,4R,8S,9R,12R,13R,16S)-16-acetyloxy-8-(N-methoxy-C-methylcarbonimidoyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-diene-5-carboxylate
SMILESCCOC(=O)C1=NO[C@@]2(C(C)=NOC)[C@@H]1C[C@@H]1[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C28H40N2O6/c1-7-34-25(32)24-23-15-22-20-9-8-18-14-19(35-17(3)31)10-12-26(18,4)21(20)11-13-27(22,5)28(23,36-30-24)16(2)29-33-6/h8,19-23H,7,9-15H2,1-6H3/t19-,20-,21+,22+,23+,26-,27+,28-/m0/s1
InChIKeyUMRHNFCWSRDOLX-XCZMPZEPSA-N
XLogP4.82
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (1S,2R,4R,8S,9R,12R,13R,16S)-16-acetyloxy-8-(N-methoxy-C-methylcarbonimidoyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-diene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (1S,2R,4S,8R,9S,12S,13R,16S)-16-acetyloxy-8-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-diene-5-carboxylate
CID 11945357
methyl (1R,2S,4R,8S,9S,12S,13R,16S)-16-acetyloxy-8-[(Z)-N-methoxy-C-methylcarbonimidoyl]-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-diene-5-carboxylate
CID 99565495
(8-acetyl-9,13-dimethyl-5-phenyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-dien-16-yl) acetate
CID 72763381
[(1R,2S,4R,6S,7S,10S,11R,14S)-6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-7,11-dimethyl-14-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-enyl] acetate
CID 99565498
[(3R,8R,9R,10R,13S,14R,16R,17R)-16-hydroxy-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-17-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124898607
[(1R,2R,4S,6S,7S,10S,11R,14S)-6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-7,11-dimethyl-14-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-enyl] acetate
CID 124902458
[(3S,8S,9R,10R,13S,14R,16R,17R)-16-hydroxy-17-(N-hydroxy-C-methylcarbonimidoyl)-17-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11874060
[(1S,2S,4R,6S,7S,10R,11R,14R)-6-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
CID 124899201
ethyl (2S,9S,13R,16S)-16-acetyloxy-9,13-dimethyl-7-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-triene-6-carboxylate
CID 134838941
[2-[(8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70516970
ethyl (2'R,3R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-2'-cyano-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-carboxylate
CID 99569410
ethyl (1R,2S,4S,10S,13S,14R,17S)-17-acetyloxy-8,10,14-trimethyl-7-thiapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-triene-5-carboxylate
CID 11648475

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,4R,8S,9R,12R,13R,16S)-16-acetyloxy-8-(N-methoxy-C-methylcarbonimidoyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-diene-5-carboxylate?
The IUPAC name of ethyl (1S,2R,4R,8S,9R,12R,13R,16S)-16-acetyloxy-8-(N-methoxy-C-methylcarbonimidoyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-diene-5-carboxylate (CID 129448293) is ethyl (1S,2R,4R,8S,9R,12R,13R,16S)-16-acetyloxy-8-(N-methoxy-C-methylcarbonimidoyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-diene-5-carboxylate.
What is the SMILES notation for ethyl (1S,2R,4R,8S,9R,12R,13R,16S)-16-acetyloxy-8-(N-methoxy-C-methylcarbonimidoyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-diene-5-carboxylate?
The canonical SMILES for ethyl (1S,2R,4R,8S,9R,12R,13R,16S)-16-acetyloxy-8-(N-methoxy-C-methylcarbonimidoyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-diene-5-carboxylate is CCOC(=O)C1=NO[C@@]2(C(C)=NOC)[C@@H]1C[C@@H]1[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of ethyl (1S,2R,4R,8S,9R,12R,13R,16S)-16-acetyloxy-8-(N-methoxy-C-methylcarbonimidoyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-diene-5-carboxylate?
The InChIKey is UMRHNFCWSRDOLX-XCZMPZEPSA-N. The full InChI is InChI=1S/C28H40N2O6/c1-7-34-25(32)24-23-15-22-20-9-8-18-14-19(35-17(3)31)10-12-26(18,4)21(20)11-13-27(22,5)28(23,36-30-24)16(2)29-33-6/h8,19-23H,7,9-15H2,1-6H3/t19-,20-,21+,22+,23+,26-,27+,28-/m0/s1.
What are the key properties of ethyl (1S,2R,4R,8S,9R,12R,13R,16S)-16-acetyloxy-8-(N-methoxy-C-methylcarbonimidoyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-diene-5-carboxylate?
ethyl (1S,2R,4R,8S,9R,12R,13R,16S)-16-acetyloxy-8-(N-methoxy-C-methylcarbonimidoyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-diene-5-carboxylate has a molecular weight of 500.64 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,4R,8S,9R,12R,13R,16S)-16-acetyloxy-8-(N-methoxy-C-methylcarbonimidoyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-diene-5-carboxylate is sourced from PubChem (CID 129448293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).