ethyl (1S,5R,14R,15R)-15-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-10,14-dimethoxy-12-oxa-4-azahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraene-4-carboxylate

C28H37NO6 — CID 70966165

About ethyl (1S,5R,14R,15R)-15-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-10,14-dimethoxy-12-oxa-4-azahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraene-4-carboxylate

ethyl (1S,5R,14R,15R)-15-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-10,14-dimethoxy-12-oxa-4-azahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraene-4-carboxylate (PubChem CID 70966165) has the molecular formula C28H37NO6 and a molecular weight of 483.61 g/mol. Its IUPAC name is ethyl (1S,5R,14R,15R)-15-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-10,14-dimethoxy-12-oxa-4-azahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraene-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,5R,14R,15R)-15-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-10,14-dimethoxy-12-oxa-4-azahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraene-4-carboxylate
• PubChem CID: 70966165
• Molecular Formula: C28H37NO6
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.26
• IUPAC Name: ethyl (1S,5R,14R,15R)-15-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-10,14-dimethoxy-12-oxa-4-azahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraene-4-carboxylate
• SMILES: CCOC(=O)N1CC[C@@]23C4=C5C[C@](OC)(C2Oc2c(OC)ccc(c23)C[C@H]41)[C@H]5[C@@](C)(O)C(C)(C)C
• InChI: InChI=1S/C28H37NO6/c1-8-34-24(30)29-12-11-27-19-15-9-10-18(32-6)21(19)35-23(27)28(33-7)14-16(20(27)17(29)13-15)22(28)26(5,31)25(2,3)4/h9-10,17,22-23,31H,8,11-14H2,1-7H3/t17-,22-,23?,26-,27-,28-/m1/s1
• InChIKey: ZLVIICXYPQWNBV-GKTIIKBQSA-N
• XLogP: 3.99
• TPSA: 77.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5R,14R,15R)-15-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-10,14-dimethoxy-12-oxa-4-azahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraene-4-carboxylate?

The IUPAC name of ethyl (1S,5R,14R,15R)-15-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-10,14-dimethoxy-12-oxa-4-azahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraene-4-carboxylate (CID 70966165) is ethyl (1S,5R,14R,15R)-15-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-10,14-dimethoxy-12-oxa-4-azahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraene-4-carboxylate.

What is the SMILES notation for ethyl (1S,5R,14R,15R)-15-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-10,14-dimethoxy-12-oxa-4-azahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraene-4-carboxylate?

The canonical SMILES for ethyl (1S,5R,14R,15R)-15-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-10,14-dimethoxy-12-oxa-4-azahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraene-4-carboxylate is CCOC(=O)N1CC[C@@]23C4=C5C[C@](OC)(C2Oc2c(OC)ccc(c23)C[C@H]41)[C@H]5[C@@](C)(O)C(C)(C)C.

What is the InChIKey of ethyl (1S,5R,14R,15R)-15-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-10,14-dimethoxy-12-oxa-4-azahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraene-4-carboxylate?

The InChIKey is ZLVIICXYPQWNBV-GKTIIKBQSA-N. The full InChI is InChI=1S/C28H37NO6/c1-8-34-24(30)29-12-11-27-19-15-9-10-18(32-6)21(19)35-23(27)28(33-7)14-16(20(27)17(29)13-15)22(28)26(5,31)25(2,3)4/h9-10,17,22-23,31H,8,11-14H2,1-7H3/t17-,22-,23?,26-,27-,28-/m1/s1.

What are the key properties of ethyl (1S,5R,14R,15R)-15-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-10,14-dimethoxy-12-oxa-4-azahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraene-4-carboxylate?

ethyl (1S,5R,14R,15R)-15-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-10,14-dimethoxy-12-oxa-4-azahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraene-4-carboxylate has a molecular weight of 483.61 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,5R,14R,15R)-15-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-10,14-dimethoxy-12-oxa-4-azahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraene-4-carboxylate is sourced from PubChem (CID 70966165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).