ethyl 3-[(12R,14S)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]propanoate

C21H27NO5 — CID 146028052

IUPACethyl 3-[(12R,14S)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]propanoate
SMILESCCOC(=O)CCN1CCC23C=C[C@@H](O)C[C@H]2Oc2c(OC)ccc(c23)C1
InChIInChI=1S/C21H27NO5/c1-3-26-18(24)7-10-22-11-9-21-8-6-15(23)12-17(21)27-20-16(25-2)5-4-14(13-22)19(20)21/h4-6,8,15,17,23H,3,7,9-13H2,1-2H3/t15-,17-,21?/m1/s1
InChIKeyXRIDPWWRSKCXEW-ZKSQUDLQSA-N
MW373.45 g/mol
LogP2.17
Rot. Bonds5

About ethyl 3-[(12R,14S)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]propanoate

ethyl 3-[(12R,14S)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]propanoate (PubChem CID 146028052) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is ethyl 3-[(12R,14S)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(12R,14S)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]propanoate
PubChem CID146028052
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Nameethyl 3-[(12R,14S)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]propanoate
SMILESCCOC(=O)CCN1CCC23C=C[C@@H](O)C[C@H]2Oc2c(OC)ccc(c23)C1
InChIInChI=1S/C21H27NO5/c1-3-26-18(24)7-10-22-11-9-21-8-6-15(23)12-17(21)27-20-16(25-2)5-4-14(13-22)19(20)21/h4-6,8,15,17,23H,3,7,9-13H2,1-2H3/t15-,17-,21?/m1/s1
InChIKeyXRIDPWWRSKCXEW-ZKSQUDLQSA-N
XLogP2.17
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[(12R,14S)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]propanoate with MolForge

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Related Compounds

(12S,14R)-9-methoxy-4-propyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 173167124
(1S,12S,14R)-4-ethyl-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 10470135
(14R)-4-(3-aminopropyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 16638901
3-[(14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]-N-propan-2-ylpropanamide
CID 58645980
(12S,14R)-4-(cyclopropylmethyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71220867
diethyl 2-[[(14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]methylidene]propanedioate
CID 69417150
(1S,12S,14R)-4-[6-(4-hydroxypiperidin-1-yl)hexyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 58783432
(12R)-4-[3-(dimethylamino)propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71210860
9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 3449
4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]-4-oxobutanoic acid
CID 58872788
(1S,12S,14R)-N-ethyl-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide
CID 10132259
(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide
CID 51051784

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(12R,14S)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]propanoate?
The IUPAC name of ethyl 3-[(12R,14S)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]propanoate (CID 146028052) is ethyl 3-[(12R,14S)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[(12R,14S)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]propanoate?
The canonical SMILES for ethyl 3-[(12R,14S)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]propanoate is CCOC(=O)CCN1CCC23C=C[C@@H](O)C[C@H]2Oc2c(OC)ccc(c23)C1.
What is the InChIKey of ethyl 3-[(12R,14S)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]propanoate?
The InChIKey is XRIDPWWRSKCXEW-ZKSQUDLQSA-N. The full InChI is InChI=1S/C21H27NO5/c1-3-26-18(24)7-10-22-11-9-21-8-6-15(23)12-17(21)27-20-16(25-2)5-4-14(13-22)19(20)21/h4-6,8,15,17,23H,3,7,9-13H2,1-2H3/t15-,17-,21?/m1/s1.
What are the key properties of ethyl 3-[(12R,14S)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]propanoate?
ethyl 3-[(12R,14S)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]propanoate has a molecular weight of 373.45 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(12R,14S)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]propanoate is sourced from PubChem (CID 146028052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).