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

C28H43NO8 — CID 131997904

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

[(Z)-5-[[(2R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-2-methyl-5-oxopent-3-en-2-yl] acetate (PubChem CID 131997904) has the molecular formula C28H43NO8 and a molecular weight of 521.65 g/mol. Its IUPAC name is [(Z)-5-[[(2R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-2-methyl-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

• Compound Name: [(Z)-5-[[(2R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-2-methyl-5-oxopent-3-en-2-yl] acetate
• PubChem CID: 131997904
• Molecular Formula: C28H43NO8
• Molecular Weight: 521.65 g/mol
• Exact Mass: 521.30
• IUPAC Name: [(Z)-5-[[(2R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-2-methyl-5-oxopent-3-en-2-yl] acetate
• SMILES: CC(=O)OC(C)(C)/C=C\C(=O)NC1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@](C)(O)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C
• InChI: InChI=1S/C28H43NO8/c1-17(9-11-23-25(32)28(16-34-28)15-27(7,33)37-23)8-10-22-18(2)14-21(19(3)35-22)29-24(31)12-13-26(5,6)36-20(4)30/h8-9,11-13,18-19,21-23,25,32-33H,10,14-16H2,1-7H3,(H,29,31)/b11-9+,13-12-,17-8+/t18-,19+,21?,22-,23+,25+,27-,28+/m0/s1
• InChIKey: FUDCFWGXDBXCBC-CPLFXOKPSA-N
• XLogP: 2.70
• TPSA: 126.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.65
LogP ≤ 5	2.70
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(Z)-5-[[(2R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-2-methyl-5-oxopent-3-en-2-yl] acetate (CID 131997904) is [(Z)-5-[[(2R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-2-methyl-5-oxopent-3-en-2-yl] acetate.

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

The canonical SMILES for [(Z)-5-[[(2R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-2-methyl-5-oxopent-3-en-2-yl] acetate is CC(=O)OC(C)(C)/C=C\C(=O)NC1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@](C)(O)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C.

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

The InChIKey is FUDCFWGXDBXCBC-CPLFXOKPSA-N. The full InChI is InChI=1S/C28H43NO8/c1-17(9-11-23-25(32)28(16-34-28)15-27(7,33)37-23)8-10-22-18(2)14-21(19(3)35-22)29-24(31)12-13-26(5,6)36-20(4)30/h8-9,11-13,18-19,21-23,25,32-33H,10,14-16H2,1-7H3,(H,29,31)/b11-9+,13-12-,17-8+/t18-,19+,21?,22-,23+,25+,27-,28+/m0/s1.

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

[(Z)-5-[[(2R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-2-methyl-5-oxopent-3-en-2-yl] acetate has a molecular weight of 521.65 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-5-[[(2R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-2-methyl-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 131997904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).