3-(hydroxymethyl)-5-[(1R,2R,3R,11R,12R,15S,16R)-3-(hydroxymethyl)-11-[(S)-hydroxy-[(1S,5S)-5-methylcyclohex-2-en-1-yl]methyl]-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one

C36H45NO7 — CID 163144434

IUPAC3-(hydroxymethyl)-5-[(1R,2R,3R,11R,12R,15S,16R)-3-(hydroxymethyl)-11-[(S)-hydroxy-[(1S,5S)-5-methylcyclohex-2-en-1-yl]methyl]-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one
SMILESCOC1=C(CO)C(=O)OC1=C1OC2=CCCN3[C@@H]([C@@H](O)[C@@H]4C=CC[C@H](C)C4)[C@@H]4CC[C@H](c5ccccc5)[C@H]4C[C@@H]3[C@H]2[C@@H]1CO
InChIInChI=1S/C36H45NO7/c1-20-8-6-11-22(16-20)32(40)31-24-14-13-23(21-9-4-3-5-10-21)25(24)17-28-30-26(18-38)34(43-29(30)12-7-15-37(28)31)35-33(42-2)27(19-39)36(41)44-35/h3-6,9-12,20,22-26,28,30-32,38-40H,7-8,13-19H2,1-2H3/t20-,22+,23+,24+,25+,26-,28+,30+,31+,32-/m0/s1
InChIKeyKZQOOMNGPRLSHK-DHNPGMIDSA-N
MW603.76 g/mol
LogP4.41
Rot. Bonds6

About 3-(hydroxymethyl)-5-[(1R,2R,3R,11R,12R,15S,16R)-3-(hydroxymethyl)-11-[(S)-hydroxy-[(1S,5S)-5-methylcyclohex-2-en-1-yl]methyl]-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one

3-(hydroxymethyl)-5-[(1R,2R,3R,11R,12R,15S,16R)-3-(hydroxymethyl)-11-[(S)-hydroxy-[(1S,5S)-5-methylcyclohex-2-en-1-yl]methyl]-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one (PubChem CID 163144434) has the molecular formula C36H45NO7 and a molecular weight of 603.76 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-[(1R,2R,3R,11R,12R,15S,16R)-3-(hydroxymethyl)-11-[(S)-hydroxy-[(1S,5S)-5-methylcyclohex-2-en-1-yl]methyl]-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-5-[(1R,2R,3R,11R,12R,15S,16R)-3-(hydroxymethyl)-11-[(S)-hydroxy-[(1S,5S)-5-methylcyclohex-2-en-1-yl]methyl]-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one
PubChem CID163144434
Molecular FormulaC36H45NO7
Molecular Weight603.76 g/mol
Exact Mass603.32
IUPAC Name3-(hydroxymethyl)-5-[(1R,2R,3R,11R,12R,15S,16R)-3-(hydroxymethyl)-11-[(S)-hydroxy-[(1S,5S)-5-methylcyclohex-2-en-1-yl]methyl]-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one
SMILESCOC1=C(CO)C(=O)OC1=C1OC2=CCCN3[C@@H]([C@@H](O)[C@@H]4C=CC[C@H](C)C4)[C@@H]4CC[C@H](c5ccccc5)[C@H]4C[C@@H]3[C@H]2[C@@H]1CO
InChIInChI=1S/C36H45NO7/c1-20-8-6-11-22(16-20)32(40)31-24-14-13-23(21-9-4-3-5-10-21)25(24)17-28-30-26(18-38)34(43-29(30)12-7-15-37(28)31)35-33(42-2)27(19-39)36(41)44-35/h3-6,9-12,20,22-26,28,30-32,38-40H,7-8,13-19H2,1-2H3/t20-,22+,23+,24+,25+,26-,28+,30+,31+,32-/m0/s1
InChIKeyKZQOOMNGPRLSHK-DHNPGMIDSA-N
XLogP4.41
TPSA108.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.76
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(hydroxymethyl)-5-[(1R,2R,3R,11R,12R,15S,16R)-3-(hydroxymethyl)-11-[(S)-hydroxy-[(1S,5S)-5-methylcyclohex-2-en-1-yl]methyl]-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5-[(1R,2R,3R,11R,12R,15S,16R)-3-(hydroxymethyl)-11-[(S)-hydroxy-[(1S,5S)-5-methylcyclohex-2-en-1-yl]methyl]-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one?
The IUPAC name of 3-(hydroxymethyl)-5-[(1R,2R,3R,11R,12R,15S,16R)-3-(hydroxymethyl)-11-[(S)-hydroxy-[(1S,5S)-5-methylcyclohex-2-en-1-yl]methyl]-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one (CID 163144434) is 3-(hydroxymethyl)-5-[(1R,2R,3R,11R,12R,15S,16R)-3-(hydroxymethyl)-11-[(S)-hydroxy-[(1S,5S)-5-methylcyclohex-2-en-1-yl]methyl]-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one.
What is the SMILES notation for 3-(hydroxymethyl)-5-[(1R,2R,3R,11R,12R,15S,16R)-3-(hydroxymethyl)-11-[(S)-hydroxy-[(1S,5S)-5-methylcyclohex-2-en-1-yl]methyl]-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one?
The canonical SMILES for 3-(hydroxymethyl)-5-[(1R,2R,3R,11R,12R,15S,16R)-3-(hydroxymethyl)-11-[(S)-hydroxy-[(1S,5S)-5-methylcyclohex-2-en-1-yl]methyl]-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one is COC1=C(CO)C(=O)OC1=C1OC2=CCCN3[C@@H]([C@@H](O)[C@@H]4C=CC[C@H](C)C4)[C@@H]4CC[C@H](c5ccccc5)[C@H]4C[C@@H]3[C@H]2[C@@H]1CO.
What is the InChIKey of 3-(hydroxymethyl)-5-[(1R,2R,3R,11R,12R,15S,16R)-3-(hydroxymethyl)-11-[(S)-hydroxy-[(1S,5S)-5-methylcyclohex-2-en-1-yl]methyl]-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one?
The InChIKey is KZQOOMNGPRLSHK-DHNPGMIDSA-N. The full InChI is InChI=1S/C36H45NO7/c1-20-8-6-11-22(16-20)32(40)31-24-14-13-23(21-9-4-3-5-10-21)25(24)17-28-30-26(18-38)34(43-29(30)12-7-15-37(28)31)35-33(42-2)27(19-39)36(41)44-35/h3-6,9-12,20,22-26,28,30-32,38-40H,7-8,13-19H2,1-2H3/t20-,22+,23+,24+,25+,26-,28+,30+,31+,32-/m0/s1.
What are the key properties of 3-(hydroxymethyl)-5-[(1R,2R,3R,11R,12R,15S,16R)-3-(hydroxymethyl)-11-[(S)-hydroxy-[(1S,5S)-5-methylcyclohex-2-en-1-yl]methyl]-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one?
3-(hydroxymethyl)-5-[(1R,2R,3R,11R,12R,15S,16R)-3-(hydroxymethyl)-11-[(S)-hydroxy-[(1S,5S)-5-methylcyclohex-2-en-1-yl]methyl]-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one has a molecular weight of 603.76 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5-[(1R,2R,3R,11R,12R,15S,16R)-3-(hydroxymethyl)-11-[(S)-hydroxy-[(1S,5S)-5-methylcyclohex-2-en-1-yl]methyl]-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one is sourced from PubChem (CID 163144434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).