ethyl 2-[[(1S,2S,6R,14S,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-tetraene-16-carbonyl]amino]acetate

C26H32N2O6 — CID 98105598

IUPACethyl 2-[[(1S,2S,6R,14S,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-tetraene-16-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@H]1C[C@]23C=C[C@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5
InChIInChI=1S/C26H32N2O6/c1-5-33-19(29)14-27-22(30)16-13-24-8-9-26(16,32-4)23-25(24)10-11-28(2)18(24)12-15-6-7-17(31-3)21(34-23)20(15)25/h6-9,16,18,23H,5,10-14H2,1-4H3,(H,27,30)/t16-,18-,23+,24+,25+,26-/m1/s1
InChIKeyBZFQPXQZBYDBBG-PAFDHOCESA-N
MW468.55 g/mol
LogP1.59
Rot. Bonds6

About ethyl 2-[[(1S,2S,6R,14S,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-tetraene-16-carbonyl]amino]acetate

ethyl 2-[[(1S,2S,6R,14S,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-tetraene-16-carbonyl]amino]acetate (PubChem CID 98105598) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is ethyl 2-[[(1S,2S,6R,14S,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-tetraene-16-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(1S,2S,6R,14S,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-tetraene-16-carbonyl]amino]acetate
PubChem CID98105598
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Nameethyl 2-[[(1S,2S,6R,14S,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-tetraene-16-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@H]1C[C@]23C=C[C@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5
InChIInChI=1S/C26H32N2O6/c1-5-33-19(29)14-27-22(30)16-13-24-8-9-26(16,32-4)23-25(24)10-11-28(2)18(24)12-15-6-7-17(31-3)21(34-23)20(15)25/h6-9,16,18,23H,5,10-14H2,1-4H3,(H,27,30)/t16-,18-,23+,24+,25+,26-/m1/s1
InChIKeyBZFQPXQZBYDBBG-PAFDHOCESA-N
XLogP1.59
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-[[(1S,2S,6R,14S,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-tetraene-16-carbonyl]amino]acetate with MolForge

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Related Compounds

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
(1R,2S,6R,14R,15R,16S)-N'-acetyl-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-carbohydrazide
CID 73352911
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-[(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
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
(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
1-[(1R,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]butan-1-one
CID 118067384
(1R,2S,6R,14S,15R,16R)-11,15-dimethoxy-N'-(4-methoxybenzoyl)-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-carbohydrazide
CID 139216392
[(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
ethyl (2S)-2-[[(2S)-2-[[(1R,2S,6S,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-tetraene-16-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 124902231
ethyl 2-[[2-[(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-carbonyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 163058274
[(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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1S,2S,6R,14S,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-tetraene-16-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[(1S,2S,6R,14S,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-tetraene-16-carbonyl]amino]acetate (CID 98105598) is ethyl 2-[[(1S,2S,6R,14S,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-tetraene-16-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(1S,2S,6R,14S,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-tetraene-16-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(1S,2S,6R,14S,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-tetraene-16-carbonyl]amino]acetate is CCOC(=O)CNC(=O)[C@H]1C[C@]23C=C[C@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5.
What is the InChIKey of ethyl 2-[[(1S,2S,6R,14S,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-tetraene-16-carbonyl]amino]acetate?
The InChIKey is BZFQPXQZBYDBBG-PAFDHOCESA-N. The full InChI is InChI=1S/C26H32N2O6/c1-5-33-19(29)14-27-22(30)16-13-24-8-9-26(16,32-4)23-25(24)10-11-28(2)18(24)12-15-6-7-17(31-3)21(34-23)20(15)25/h6-9,16,18,23H,5,10-14H2,1-4H3,(H,27,30)/t16-,18-,23+,24+,25+,26-/m1/s1.
What are the key properties of ethyl 2-[[(1S,2S,6R,14S,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-tetraene-16-carbonyl]amino]acetate?
ethyl 2-[[(1S,2S,6R,14S,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-tetraene-16-carbonyl]amino]acetate has a molecular weight of 468.55 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1S,2S,6R,14S,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-tetraene-16-carbonyl]amino]acetate is sourced from PubChem (CID 98105598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).