[(Z)-5-[[(3S,6S)-6-[(2E,4E)-5-[(2R,4R,6S)-3,6-dihydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

C28H45NO8 — CID 144849141

About [(Z)-5-[[(3S,6S)-6-[(2E,4E)-5-[(2R,4R,6S)-3,6-dihydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

[(Z)-5-[[(3S,6S)-6-[(2E,4E)-5-[(2R,4R,6S)-3,6-dihydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 144849141) has the molecular formula C28H45NO8 and a molecular weight of 523.67 g/mol. Its IUPAC name is [(Z)-5-[[(3S,6S)-6-[(2E,4E)-5-[(2R,4R,6S)-3,6-dihydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

• Compound Name: [(Z)-5-[[(3S,6S)-6-[(2E,4E)-5-[(2R,4R,6S)-3,6-dihydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• PubChem CID: 144849141
• Molecular Formula: C28H45NO8
• Molecular Weight: 523.67 g/mol
• Exact Mass: 523.31
• IUPAC Name: [(Z)-5-[[(3S,6S)-6-[(2E,4E)-5-[(2R,4R,6S)-3,6-dihydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• SMILES: CO[C@]1(C)C[C@@](C)(O)O[C@H](/C=C/C(C)=C/C[C@@H]2OC(C)[C@@H](NC(=O)/C=C\C(C)OC(C)=O)CC2C)C1O
• InChI: InChI=1S/C28H45NO8/c1-17(10-13-24-26(32)27(6,34-8)16-28(7,33)37-24)9-12-23-18(2)15-22(20(4)36-23)29-25(31)14-11-19(3)35-21(5)30/h9-11,13-14,18-20,22-24,26,32-33H,12,15-16H2,1-8H3,(H,29,31)/b13-10+,14-11-,17-9+/t18?,19?,20?,22-,23-,24+,26?,27+,28-/m0/s1
• InChIKey: VPBLUPQXMQUBDM-LRNPGTGKSA-N
• XLogP: 2.95
• TPSA: 123.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.67
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(Z)-5-[[(3S,6S)-6-[(2E,4E)-5-[(2R,4R,6S)-3,6-dihydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The IUPAC name of [(Z)-5-[[(3S,6S)-6-[(2E,4E)-5-[(2R,4R,6S)-3,6-dihydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 144849141) is [(Z)-5-[[(3S,6S)-6-[(2E,4E)-5-[(2R,4R,6S)-3,6-dihydroxy-4-methoxy-4,6-dimethyloxan-2-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)-5-[[(3S,6S)-6-[(2E,4E)-5-[(2R,4R,6S)-3,6-dihydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The canonical SMILES for [(Z)-5-[[(3S,6S)-6-[(2E,4E)-5-[(2R,4R,6S)-3,6-dihydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is CO[C@]1(C)C[C@@](C)(O)O[C@H](/C=C/C(C)=C/C[C@@H]2OC(C)[C@@H](NC(=O)/C=C\C(C)OC(C)=O)CC2C)C1O.

What is the InChIKey of [(Z)-5-[[(3S,6S)-6-[(2E,4E)-5-[(2R,4R,6S)-3,6-dihydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The InChIKey is VPBLUPQXMQUBDM-LRNPGTGKSA-N. The full InChI is InChI=1S/C28H45NO8/c1-17(10-13-24-26(32)27(6,34-8)16-28(7,33)37-24)9-12-23-18(2)15-22(20(4)36-23)29-25(31)14-11-19(3)35-21(5)30/h9-11,13-14,18-20,22-24,26,32-33H,12,15-16H2,1-8H3,(H,29,31)/b13-10+,14-11-,17-9+/t18?,19?,20?,22-,23-,24+,26?,27+,28-/m0/s1.

What are the key properties of [(Z)-5-[[(3S,6S)-6-[(2E,4E)-5-[(2R,4R,6S)-3,6-dihydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

[(Z)-5-[[(3S,6S)-6-[(2E,4E)-5-[(2R,4R,6S)-3,6-dihydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate has a molecular weight of 523.67 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-5-[[(3S,6S)-6-[(2E,4E)-5-[(2R,4R,6S)-3,6-dihydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 144849141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).