[(5R,6R,10R,18R)-9-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)-5-methoxy-17-oxa-9-azaheptacyclo[10.6.1.01,7.02,7.02,10.05,18.016,19]nonadeca-12(19),13,15-trien-15-yl] (2E)-5-methylhexa-2,4-dienoate

C32H39NO5 — CID 166897426

About [(5R,6R,10R,18R)-9-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)-5-methoxy-17-oxa-9-azaheptacyclo[10.6.1.01,7.02,7.02,10.05,18.016,19]nonadeca-12(19),13,15-trien-15-yl] (2E)-5-methylhexa-2,4-dienoate

[(5R,6R,10R,18R)-9-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)-5-methoxy-17-oxa-9-azaheptacyclo[10.6.1.01,7.02,7.02,10.05,18.016,19]nonadeca-12(19),13,15-trien-15-yl] (2E)-5-methylhexa-2,4-dienoate (PubChem CID 166897426) has the molecular formula C32H39NO5 and a molecular weight of 517.67 g/mol. Its IUPAC name is [(5R,6R,10R,18R)-9-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)-5-methoxy-17-oxa-9-azaheptacyclo[10.6.1.01,7.02,7.02,10.05,18.016,19]nonadeca-12(19),13,15-trien-15-yl] (2E)-5-methylhexa-2,4-dienoate.

Molecular Properties

• Compound Name: [(5R,6R,10R,18R)-9-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)-5-methoxy-17-oxa-9-azaheptacyclo[10.6.1.01,7.02,7.02,10.05,18.016,19]nonadeca-12(19),13,15-trien-15-yl] (2E)-5-methylhexa-2,4-dienoate
• PubChem CID: 166897426
• Molecular Formula: C32H39NO5
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.28
• IUPAC Name: [(5R,6R,10R,18R)-9-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)-5-methoxy-17-oxa-9-azaheptacyclo[10.6.1.01,7.02,7.02,10.05,18.016,19]nonadeca-12(19),13,15-trien-15-yl] (2E)-5-methylhexa-2,4-dienoate
• SMILES: CO[C@@]12CCC34[C@H]5Cc6ccc(OC(=O)/C=C/C=C(C)C)c7c6C3([C@H]1O7)C4(CN5CC1CC1)[C@@H]2C(C)(C)O
• InChI: InChI=1S/C32H39NO5/c1-18(2)7-6-8-23(34)37-21-12-11-20-15-22-30-14-13-29(36-5)26(28(3,4)35)31(30,17-33(22)16-19-9-10-19)32(30)24(20)25(21)38-27(29)32/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: KVQRQGRFQYAXDH-DVMJERNESA-N
• XLogP: 4.33
• 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	4.33
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 [(5R,6R,10R,18R)-9-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)-5-methoxy-17-oxa-9-azaheptacyclo[10.6.1.01,7.02,7.02,10.05,18.016,19]nonadeca-12(19),13,15-trien-15-yl] (2E)-5-methylhexa-2,4-dienoate?

The IUPAC name of [(5R,6R,10R,18R)-9-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)-5-methoxy-17-oxa-9-azaheptacyclo[10.6.1.01,7.02,7.02,10.05,18.016,19]nonadeca-12(19),13,15-trien-15-yl] (2E)-5-methylhexa-2,4-dienoate (CID 166897426) is [(5R,6R,10R,18R)-9-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)-5-methoxy-17-oxa-9-azaheptacyclo[10.6.1.01,7.02,7.02,10.05,18.016,19]nonadeca-12(19),13,15-trien-15-yl] (2E)-5-methylhexa-2,4-dienoate.

What is the SMILES notation for [(5R,6R,10R,18R)-9-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)-5-methoxy-17-oxa-9-azaheptacyclo[10.6.1.01,7.02,7.02,10.05,18.016,19]nonadeca-12(19),13,15-trien-15-yl] (2E)-5-methylhexa-2,4-dienoate?

The canonical SMILES for [(5R,6R,10R,18R)-9-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)-5-methoxy-17-oxa-9-azaheptacyclo[10.6.1.01,7.02,7.02,10.05,18.016,19]nonadeca-12(19),13,15-trien-15-yl] (2E)-5-methylhexa-2,4-dienoate is CO[C@@]12CCC34[C@H]5Cc6ccc(OC(=O)/C=C/C=C(C)C)c7c6C3([C@H]1O7)C4(CN5CC1CC1)[C@@H]2C(C)(C)O.

What is the InChIKey of [(5R,6R,10R,18R)-9-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)-5-methoxy-17-oxa-9-azaheptacyclo[10.6.1.01,7.02,7.02,10.05,18.016,19]nonadeca-12(19),13,15-trien-15-yl] (2E)-5-methylhexa-2,4-dienoate?

The InChIKey is KVQRQGRFQYAXDH-DVMJERNESA-N. The full InChI is InChI=1S/C32H39NO5/c1-18(2)7-6-8-23(34)37-21-12-11-20-15-22-30-14-13-29(36-5)26(28(3,4)35)31(30,17-33(22)16-19-9-10-19)32(30)24(20)25(21)38-27(29)32/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 [(5R,6R,10R,18R)-9-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)-5-methoxy-17-oxa-9-azaheptacyclo[10.6.1.01,7.02,7.02,10.05,18.016,19]nonadeca-12(19),13,15-trien-15-yl] (2E)-5-methylhexa-2,4-dienoate?

[(5R,6R,10R,18R)-9-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)-5-methoxy-17-oxa-9-azaheptacyclo[10.6.1.01,7.02,7.02,10.05,18.016,19]nonadeca-12(19),13,15-trien-15-yl] (2E)-5-methylhexa-2,4-dienoate has a molecular weight of 517.67 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,6R,10R,18R)-9-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)-5-methoxy-17-oxa-9-azaheptacyclo[10.6.1.01,7.02,7.02,10.05,18.016,19]nonadeca-12(19),13,15-trien-15-yl] (2E)-5-methylhexa-2,4-dienoate is sourced from PubChem (CID 166897426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).