[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3S,5S,7S)-7-[2-(cyclohexylamino)-2-oxoethyl]-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

C35H54N2O7 — CID 134550184

About [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3S,5S,7S)-7-[2-(cyclohexylamino)-2-oxoethyl]-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3S,5S,7S)-7-[2-(cyclohexylamino)-2-oxoethyl]-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 134550184) has the molecular formula C35H54N2O7 and a molecular weight of 614.82 g/mol. Its IUPAC name is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3S,5S,7S)-7-[2-(cyclohexylamino)-2-oxoethyl]-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

• Compound Name: [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3S,5S,7S)-7-[2-(cyclohexylamino)-2-oxoethyl]-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• PubChem CID: 134550184
• Molecular Formula: C35H54N2O7
• Molecular Weight: 614.82 g/mol
• Exact Mass: 614.39
• IUPAC Name: [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3S,5S,7S)-7-[2-(cyclohexylamino)-2-oxoethyl]-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• SMILES: CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(C[C@@H](CC(=O)NC4CCCCC4)O2)O[C@@H]3C)O[C@@H]1C
• InChI: InChI=1S/C35H54N2O7/c1-22(13-16-32-23(2)18-31(25(4)42-32)37-33(39)17-14-24(3)41-27(6)38)12-15-29-20-35(26(5)44-35)21-30(43-29)19-34(40)36-28-10-8-7-9-11-28/h12-15,17,23-26,28-32H,7-11,16,18-21H2,1-6H3,(H,36,40)(H,37,39)/b15-12+,17-14-,22-13+/t23-,24-,25+,26+,29+,30+,31+,32-,35+/m0/s1
• InChIKey: LXILGOMUIQXAQH-CHACOZEYSA-N
• XLogP: 5.23
• TPSA: 115.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.82
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3S,5S,7S)-7-[2-(cyclohexylamino)-2-oxoethyl]-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The IUPAC name of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3S,5S,7S)-7-[2-(cyclohexylamino)-2-oxoethyl]-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 134550184) is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3S,5S,7S)-7-[2-(cyclohexylamino)-2-oxoethyl]-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

What is the SMILES notation for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3S,5S,7S)-7-[2-(cyclohexylamino)-2-oxoethyl]-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The canonical SMILES for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3S,5S,7S)-7-[2-(cyclohexylamino)-2-oxoethyl]-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(C[C@@H](CC(=O)NC4CCCCC4)O2)O[C@@H]3C)O[C@@H]1C.

What is the InChIKey of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3S,5S,7S)-7-[2-(cyclohexylamino)-2-oxoethyl]-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The InChIKey is LXILGOMUIQXAQH-CHACOZEYSA-N. The full InChI is InChI=1S/C35H54N2O7/c1-22(13-16-32-23(2)18-31(25(4)42-32)37-33(39)17-14-24(3)41-27(6)38)12-15-29-20-35(26(5)44-35)21-30(43-29)19-34(40)36-28-10-8-7-9-11-28/h12-15,17,23-26,28-32H,7-11,16,18-21H2,1-6H3,(H,36,40)(H,37,39)/b15-12+,17-14-,22-13+/t23-,24-,25+,26+,29+,30+,31+,32-,35+/m0/s1.

What are the key properties of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3S,5S,7S)-7-[2-(cyclohexylamino)-2-oxoethyl]-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3S,5S,7S)-7-[2-(cyclohexylamino)-2-oxoethyl]-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate has a molecular weight of 614.82 g/mol, XLogP of 5.23, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3S,5S,7S)-7-[2-(cyclohexylamino)-2-oxoethyl]-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 134550184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).