(5E)-5-[(1S,2R,3S,11S,12S,15R,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-4-methoxy-3-methylfuran-2-one

C35H45NO5 — CID 162794351

IUPAC(5E)-5-[(1S,2R,3S,11S,12S,15R,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-4-methoxy-3-methylfuran-2-one
SMILESCC[C@H](O)[C@@H]1[C@H]2CC3(CCCC3)[C@H](c3ccccc3)[C@H]2C[C@H]2[C@@H]3C(=CCCN12)O/C(=C1/OC(=O)C(C)=C1OC)[C@H]3C
InChIInChI=1S/C35H45NO5/c1-5-26(37)30-24-19-35(15-9-10-16-35)29(22-12-7-6-8-13-22)23(24)18-25-28-20(2)32(40-27(28)14-11-17-36(25)30)33-31(39-4)21(3)34(38)41-33/h6-8,12-14,20,23-26,28-30,37H,5,9-11,15-19H2,1-4H3/b33-32+/t20-,23-,24-,25-,26-,28+,29+,30-/m0/s1
InChIKeyTYTHLLRPVXKIIW-WYLFRODCSA-N
MW559.75 g/mol
LogP6.44
Rot. Bonds4

About (5E)-5-[(1S,2R,3S,11S,12S,15R,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-4-methoxy-3-methylfuran-2-one

(5E)-5-[(1S,2R,3S,11S,12S,15R,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-4-methoxy-3-methylfuran-2-one (PubChem CID 162794351) has the molecular formula C35H45NO5 and a molecular weight of 559.75 g/mol. Its IUPAC name is (5E)-5-[(1S,2R,3S,11S,12S,15R,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-4-methoxy-3-methylfuran-2-one.

Molecular Properties

Compound Name(5E)-5-[(1S,2R,3S,11S,12S,15R,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-4-methoxy-3-methylfuran-2-one
PubChem CID162794351
Molecular FormulaC35H45NO5
Molecular Weight559.75 g/mol
Exact Mass559.33
IUPAC Name(5E)-5-[(1S,2R,3S,11S,12S,15R,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-4-methoxy-3-methylfuran-2-one
SMILESCC[C@H](O)[C@@H]1[C@H]2CC3(CCCC3)[C@H](c3ccccc3)[C@H]2C[C@H]2[C@@H]3C(=CCCN12)O/C(=C1/OC(=O)C(C)=C1OC)[C@H]3C
InChIInChI=1S/C35H45NO5/c1-5-26(37)30-24-19-35(15-9-10-16-35)29(22-12-7-6-8-13-22)23(24)18-25-28-20(2)32(40-27(28)14-11-17-36(25)30)33-31(39-4)21(3)34(38)41-33/h6-8,12-14,20,23-26,28-30,37H,5,9-11,15-19H2,1-4H3/b33-32+/t20-,23-,24-,25-,26-,28+,29+,30-/m0/s1
InChIKeyTYTHLLRPVXKIIW-WYLFRODCSA-N
XLogP6.44
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.75
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5E)-5-[(1S,2R,3S,11S,12S,15R,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-4-methoxy-3-methylfuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1S,2R,3S,11S,12S,15R,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-4-methoxy-3-methylfuran-2-one?
The IUPAC name of (5E)-5-[(1S,2R,3S,11S,12S,15R,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-4-methoxy-3-methylfuran-2-one (CID 162794351) is (5E)-5-[(1S,2R,3S,11S,12S,15R,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-4-methoxy-3-methylfuran-2-one.
What is the SMILES notation for (5E)-5-[(1S,2R,3S,11S,12S,15R,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-4-methoxy-3-methylfuran-2-one?
The canonical SMILES for (5E)-5-[(1S,2R,3S,11S,12S,15R,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-4-methoxy-3-methylfuran-2-one is CC[C@H](O)[C@@H]1[C@H]2CC3(CCCC3)[C@H](c3ccccc3)[C@H]2C[C@H]2[C@@H]3C(=CCCN12)O/C(=C1/OC(=O)C(C)=C1OC)[C@H]3C.
What is the InChIKey of (5E)-5-[(1S,2R,3S,11S,12S,15R,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-4-methoxy-3-methylfuran-2-one?
The InChIKey is TYTHLLRPVXKIIW-WYLFRODCSA-N. The full InChI is InChI=1S/C35H45NO5/c1-5-26(37)30-24-19-35(15-9-10-16-35)29(22-12-7-6-8-13-22)23(24)18-25-28-20(2)32(40-27(28)14-11-17-36(25)30)33-31(39-4)21(3)34(38)41-33/h6-8,12-14,20,23-26,28-30,37H,5,9-11,15-19H2,1-4H3/b33-32+/t20-,23-,24-,25-,26-,28+,29+,30-/m0/s1.
What are the key properties of (5E)-5-[(1S,2R,3S,11S,12S,15R,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-4-methoxy-3-methylfuran-2-one?
(5E)-5-[(1S,2R,3S,11S,12S,15R,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-4-methoxy-3-methylfuran-2-one has a molecular weight of 559.75 g/mol, XLogP of 6.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1S,2R,3S,11S,12S,15R,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-4-methoxy-3-methylfuran-2-one is sourced from PubChem (CID 162794351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).