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

C29H40N2O7 — CID 11945357

IUPACethyl (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
SMILESCCOC(=O)C1=NO[C@]2(/C(C)=N/OC(C)=O)[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/C29H40N2O7/c1-7-35-26(34)25-24-15-23-21-9-8-19-14-20(36-17(3)32)10-12-27(19,5)22(21)11-13-28(23,6)29(24,38-31-25)16(2)30-37-18(4)33/h8,20-24H,7,9-15H2,1-6H3/b30-16+/t20-,21-,22-,23+,24-,27-,28-,29+/m0/s1
InChIKeyMOPXUJSAEGDYHW-GAKGLBNMSA-N
MW528.65 g/mol
LogP4.73
Rot. Bonds5

About 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

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 (PubChem CID 11945357) has the molecular formula C29H40N2O7 and a molecular weight of 528.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID11945357
Molecular FormulaC29H40N2O7
Molecular Weight528.65 g/mol
Exact Mass528.28
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=NO[C@]2(/C(C)=N/OC(C)=O)[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/C29H40N2O7/c1-7-35-26(34)25-24-15-23-21-9-8-19-14-20(36-17(3)32)10-12-27(19,5)22(21)11-13-28(23,6)29(24,38-31-25)16(2)30-37-18(4)33/h8,20-24H,7,9-15H2,1-6H3/b30-16+/t20-,21-,22-,23+,24-,27-,28-,29+/m0/s1
InChIKeyMOPXUJSAEGDYHW-GAKGLBNMSA-N
XLogP4.73
TPSA112.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
[(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
[(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
(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
[(3S,8S,9R,10R,13S,14S)-17-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11898469
[(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
[(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
[(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
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,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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=NO[C@]2(/C(C)=N/OC(C)=O)[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,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?
The InChIKey is MOPXUJSAEGDYHW-GAKGLBNMSA-N. The full InChI is InChI=1S/C29H40N2O7/c1-7-35-26(34)25-24-15-23-21-9-8-19-14-20(36-17(3)32)10-12-27(19,5)22(21)11-13-28(23,6)29(24,38-31-25)16(2)30-37-18(4)33/h8,20-24H,7,9-15H2,1-6H3/b30-16+/t20-,21-,22-,23+,24-,27-,28-,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 528.65 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11945357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).