5-[(1R,2S,3R,11S,12S,15S,16S)-11-[(S)-[(1S,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one

C44H57NO6 — CID 163140382

About 5-[(1R,2S,3R,11S,12S,15S,16S)-11-[(S)-[(1S,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one

5-[(1R,2S,3R,11S,12S,15S,16S)-11-[(S)-[(1S,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one (PubChem CID 163140382) has the molecular formula C44H57NO6 and a molecular weight of 695.94 g/mol. Its IUPAC name is 5-[(1R,2S,3R,11S,12S,15S,16S)-11-[(S)-[(1S,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one.

Molecular Properties

• Compound Name: 5-[(1R,2S,3R,11S,12S,15S,16S)-11-[(S)-[(1S,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one
• PubChem CID: 163140382
• Molecular Formula: C44H57NO6
• Molecular Weight: 695.94 g/mol
• Exact Mass: 695.42
• IUPAC Name: 5-[(1R,2S,3R,11S,12S,15S,16S)-11-[(S)-[(1S,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one
• SMILES: COC1=C(CO)C(=O)OC1=C1OC2=CCCN3[C@H]([C@@H](O)[C@@H]4C=CC[C@@H](C5CCCC5)C4)[C@H]4CC5(CCCC5)[C@@H](c5ccccc5)[C@@H]4C[C@@H]3[C@@H]2[C@H]1C
• InChI: InChI=1S/C44H57NO6/c1-26-36-34-23-31-32(24-44(19-8-9-20-44)37(31)28-14-4-3-5-15-28)38(39(47)30-17-10-16-29(22-30)27-12-6-7-13-27)45(34)21-11-18-35(36)50-40(26)42-41(49-2)33(25-46)43(48)51-42/h3-5,10,14-15,17-18,26-27,29-32,34,36-39,46-47H,6-9,11-13,16,19-25H2,1-2H3/t26-,29-,30-,31-,32+,34-,36+,37+,38+,39+/m1/s1
• InChIKey: JOIVWCDWZFHDQX-RRFQMSSYSA-N
• XLogP: 7.77
• TPSA: 88.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.94
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S,3R,11S,12S,15S,16S)-11-[(S)-[(1S,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one?

The IUPAC name of 5-[(1R,2S,3R,11S,12S,15S,16S)-11-[(S)-[(1S,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one (CID 163140382) is 5-[(1R,2S,3R,11S,12S,15S,16S)-11-[(S)-[(1S,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one.

What is the SMILES notation for 5-[(1R,2S,3R,11S,12S,15S,16S)-11-[(S)-[(1S,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one?

The canonical SMILES for 5-[(1R,2S,3R,11S,12S,15S,16S)-11-[(S)-[(1S,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one is COC1=C(CO)C(=O)OC1=C1OC2=CCCN3[C@H]([C@@H](O)[C@@H]4C=CC[C@@H](C5CCCC5)C4)[C@H]4CC5(CCCC5)[C@@H](c5ccccc5)[C@@H]4C[C@@H]3[C@@H]2[C@H]1C.

What is the InChIKey of 5-[(1R,2S,3R,11S,12S,15S,16S)-11-[(S)-[(1S,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one?

The InChIKey is JOIVWCDWZFHDQX-RRFQMSSYSA-N. The full InChI is InChI=1S/C44H57NO6/c1-26-36-34-23-31-32(24-44(19-8-9-20-44)37(31)28-14-4-3-5-15-28)38(39(47)30-17-10-16-29(22-30)27-12-6-7-13-27)45(34)21-11-18-35(36)50-40(26)42-41(49-2)33(25-46)43(48)51-42/h3-5,10,14-15,17-18,26-27,29-32,34,36-39,46-47H,6-9,11-13,16,19-25H2,1-2H3/t26-,29-,30-,31-,32+,34-,36+,37+,38+,39+/m1/s1.

What are the key properties of 5-[(1R,2S,3R,11S,12S,15S,16S)-11-[(S)-[(1S,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one?

5-[(1R,2S,3R,11S,12S,15S,16S)-11-[(S)-[(1S,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one has a molecular weight of 695.94 g/mol, XLogP of 7.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R,2S,3R,11S,12S,15S,16S)-11-[(S)-[(1S,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one is sourced from PubChem (CID 163140382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).