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

C27H38N2O6 — CID 99565495

IUPACmethyl (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
SMILESCO/N=C(/C)[C@]12ON=C(C(=O)OC)[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/C27H38N2O6/c1-15(28-33-6)27-22(23(29-35-27)24(31)32-5)14-21-19-8-7-17-13-18(34-16(2)30)9-11-25(17,3)20(19)10-12-26(21,27)4/h7,18-22H,8-14H2,1-6H3/b28-15-/t18-,19+,20-,21-,22+,25-,26-,27-/m0/s1
InChIKeyHMAGMEFQRZUDPW-PZJLQHLMSA-N
MW486.61 g/mol
LogP4.43
Rot. Bonds4

About 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

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 (PubChem CID 99565495) has the molecular formula C27H38N2O6 and a molecular weight of 486.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID99565495
Molecular FormulaC27H38N2O6
Molecular Weight486.61 g/mol
Exact Mass486.27
IUPAC Namemethyl (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
SMILESCO/N=C(/C)[C@]12ON=C(C(=O)OC)[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/C27H38N2O6/c1-15(28-33-6)27-22(23(29-35-27)24(31)32-5)14-21-19-8-7-17-13-18(34-16(2)30)9-11-25(17,3)20(19)10-12-26(21,27)4/h7,18-22H,8-14H2,1-6H3/b28-15-/t18-,19+,20-,21-,22+,25-,26-,27-/m0/s1
InChIKeyHMAGMEFQRZUDPW-PZJLQHLMSA-N
XLogP4.43
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.43
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 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 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
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
(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
[(3S,8R,9R,10R,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11869670
[(3R,8R,9S,10S,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124900864
[(3S,8R,9S,10R,13S,14S,16S,17E)-16-acetyloxy-17-methoxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 101281719
[(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-17-formamido-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 10787244

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO/N=C(/C)[C@]12ON=C(C(=O)OC)[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 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?
The InChIKey is HMAGMEFQRZUDPW-PZJLQHLMSA-N. The full InChI is InChI=1S/C27H38N2O6/c1-15(28-33-6)27-22(23(29-35-27)24(31)32-5)14-21-19-8-7-17-13-18(34-16(2)30)9-11-25(17,3)20(19)10-12-26(21,27)4/h7,18-22H,8-14H2,1-6H3/b28-15-/t18-,19+,20-,21-,22+,25-,26-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 486.61 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99565495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).