[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methane

C41H68N2O9 — CID 159718434

About [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methane

[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methane (PubChem CID 159718434) has the molecular formula C41H68N2O9 and a molecular weight of 733.00 g/mol. Its IUPAC name is [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methane.

Molecular Properties

• Compound Name: [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methane
• PubChem CID: 159718434
• Molecular Formula: C41H68N2O9
• Molecular Weight: 733.00 g/mol
• Exact Mass: 732.49
• IUPAC Name: [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methane
• SMILES: C.C.C=C/C(C)=C/C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]1C.CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(\C)C=O)O[C@@H]1C
• InChI: InChI=1S/C20H31NO4.C19H29NO5.2CH4/c1-7-13(2)8-10-19-14(3)12-18(16(5)25-19)21-20(23)11-9-15(4)24-17(6)22;1-12(11-21)6-8-18-13(2)10-17(15(4)25-18)20-19(23)9-7-14(3)24-16(5)22;;/h7-9,11,14-16,18-19H,1,10,12H2,2-6H3,(H,21,23);6-7,9,11,13-15,17-18H,8,10H2,1-5H3,(H,20,23);2*1H4/b11-9-,13-8+;9-7-,12-6+;;/t14-,15-,16+,18+,19-;13-,14-,15+,17+,18-;;/m00../s1
• InChIKey: MZSMOVWEDUJLQW-GDNVQDAFSA-N
• XLogP: 6.91
• TPSA: 146.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.00
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methane?

The IUPAC name of [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methane (CID 159718434) is [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methane.

What is the SMILES notation for [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methane?

The canonical SMILES for [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methane is C.C.C=C/C(C)=C/C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]1C.CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(\C)C=O)O[C@@H]1C.

What is the InChIKey of [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methane?

The InChIKey is MZSMOVWEDUJLQW-GDNVQDAFSA-N. The full InChI is InChI=1S/C20H31NO4.C19H29NO5.2CH4/c1-7-13(2)8-10-19-14(3)12-18(16(5)25-19)21-20(23)11-9-15(4)24-17(6)22;1-12(11-21)6-8-18-13(2)10-17(15(4)25-18)20-19(23)9-7-14(3)24-16(5)22;;/h7-9,11,14-16,18-19H,1,10,12H2,2-6H3,(H,21,23);6-7,9,11,13-15,17-18H,8,10H2,1-5H3,(H,20,23);2*1H4/b11-9-,13-8+;9-7-,12-6+;;/t14-,15-,16+,18+,19-;13-,14-,15+,17+,18-;;/m00../s1.

What are the key properties of [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methane?

[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methane has a molecular weight of 733.00 g/mol, XLogP of 6.91, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methane is sourced from PubChem (CID 159718434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).