[(1S,5S,6R,9R,17R)-8-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)-5-methoxy-16-oxa-8-azaheptacyclo[9.6.1.11,7.02,7.02,9.05,17.015,18]nonadeca-11(18),12,14-trien-14-yl] (2E)-5-methylhexa-2,4-dienoate

C32H39NO5 — CID 146389961

About [(1S,5S,6R,9R,17R)-8-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)-5-methoxy-16-oxa-8-azaheptacyclo[9.6.1.11,7.02,7.02,9.05,17.015,18]nonadeca-11(18),12,14-trien-14-yl] (2E)-5-methylhexa-2,4-dienoate

[(1S,5S,6R,9R,17R)-8-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)-5-methoxy-16-oxa-8-azaheptacyclo[9.6.1.11,7.02,7.02,9.05,17.015,18]nonadeca-11(18),12,14-trien-14-yl] (2E)-5-methylhexa-2,4-dienoate (PubChem CID 146389961) has the molecular formula C32H39NO5 and a molecular weight of 517.67 g/mol. Its IUPAC name is [(1S,5S,6R,9R,17R)-8-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)-5-methoxy-16-oxa-8-azaheptacyclo[9.6.1.11,7.02,7.02,9.05,17.015,18]nonadeca-11(18),12,14-trien-14-yl] (2E)-5-methylhexa-2,4-dienoate.

Molecular Properties

• Compound Name: [(1S,5S,6R,9R,17R)-8-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)-5-methoxy-16-oxa-8-azaheptacyclo[9.6.1.11,7.02,7.02,9.05,17.015,18]nonadeca-11(18),12,14-trien-14-yl] (2E)-5-methylhexa-2,4-dienoate
• PubChem CID: 146389961
• Molecular Formula: C32H39NO5
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.28
• IUPAC Name: [(1S,5S,6R,9R,17R)-8-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)-5-methoxy-16-oxa-8-azaheptacyclo[9.6.1.11,7.02,7.02,9.05,17.015,18]nonadeca-11(18),12,14-trien-14-yl] (2E)-5-methylhexa-2,4-dienoate
• SMILES: CO[C@@]12CCC34[C@H]5Cc6ccc(OC(=O)/C=C/C=C(C)C)c7c6[C@@]3(CC4([C@@H]1C(C)(C)O)N5CC1CC1)[C@H]2O7
• InChI: InChI=1S/C32H39NO5/c1-18(2)7-6-8-23(34)37-21-12-11-20-15-22-31-14-13-30(36-5)26(28(3,4)35)32(31,33(22)16-19-9-10-19)17-29(31)24(20)25(21)38-27(29)30/h6-8,11-12,19,22,26-27,35H,9-10,13-17H2,1-5H3/b8-6+/t22-,26-,27-,29+,30+,31?,32?/m1/s1
• InChIKey: DJXSLHGOGJNMAQ-AFFIVIRJSA-N
• XLogP: 4.47
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R,9R,17R)-8-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)-5-methoxy-16-oxa-8-azaheptacyclo[9.6.1.11,7.02,7.02,9.05,17.015,18]nonadeca-11(18),12,14-trien-14-yl] (2E)-5-methylhexa-2,4-dienoate?

The IUPAC name of [(1S,5S,6R,9R,17R)-8-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)-5-methoxy-16-oxa-8-azaheptacyclo[9.6.1.11,7.02,7.02,9.05,17.015,18]nonadeca-11(18),12,14-trien-14-yl] (2E)-5-methylhexa-2,4-dienoate (CID 146389961) is [(1S,5S,6R,9R,17R)-8-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)-5-methoxy-16-oxa-8-azaheptacyclo[9.6.1.11,7.02,7.02,9.05,17.015,18]nonadeca-11(18),12,14-trien-14-yl] (2E)-5-methylhexa-2,4-dienoate.

What is the SMILES notation for [(1S,5S,6R,9R,17R)-8-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)-5-methoxy-16-oxa-8-azaheptacyclo[9.6.1.11,7.02,7.02,9.05,17.015,18]nonadeca-11(18),12,14-trien-14-yl] (2E)-5-methylhexa-2,4-dienoate?

The canonical SMILES for [(1S,5S,6R,9R,17R)-8-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)-5-methoxy-16-oxa-8-azaheptacyclo[9.6.1.11,7.02,7.02,9.05,17.015,18]nonadeca-11(18),12,14-trien-14-yl] (2E)-5-methylhexa-2,4-dienoate is CO[C@@]12CCC34[C@H]5Cc6ccc(OC(=O)/C=C/C=C(C)C)c7c6[C@@]3(CC4([C@@H]1C(C)(C)O)N5CC1CC1)[C@H]2O7.

What is the InChIKey of [(1S,5S,6R,9R,17R)-8-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)-5-methoxy-16-oxa-8-azaheptacyclo[9.6.1.11,7.02,7.02,9.05,17.015,18]nonadeca-11(18),12,14-trien-14-yl] (2E)-5-methylhexa-2,4-dienoate?

The InChIKey is DJXSLHGOGJNMAQ-AFFIVIRJSA-N. The full InChI is InChI=1S/C32H39NO5/c1-18(2)7-6-8-23(34)37-21-12-11-20-15-22-31-14-13-30(36-5)26(28(3,4)35)32(31,33(22)16-19-9-10-19)17-29(31)24(20)25(21)38-27(29)30/h6-8,11-12,19,22,26-27,35H,9-10,13-17H2,1-5H3/b8-6+/t22-,26-,27-,29+,30+,31?,32?/m1/s1.

What are the key properties of [(1S,5S,6R,9R,17R)-8-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)-5-methoxy-16-oxa-8-azaheptacyclo[9.6.1.11,7.02,7.02,9.05,17.015,18]nonadeca-11(18),12,14-trien-14-yl] (2E)-5-methylhexa-2,4-dienoate?

[(1S,5S,6R,9R,17R)-8-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)-5-methoxy-16-oxa-8-azaheptacyclo[9.6.1.11,7.02,7.02,9.05,17.015,18]nonadeca-11(18),12,14-trien-14-yl] (2E)-5-methylhexa-2,4-dienoate has a molecular weight of 517.67 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5S,6R,9R,17R)-8-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)-5-methoxy-16-oxa-8-azaheptacyclo[9.6.1.11,7.02,7.02,9.05,17.015,18]nonadeca-11(18),12,14-trien-14-yl] (2E)-5-methylhexa-2,4-dienoate is sourced from PubChem (CID 146389961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).