[(Z)-5-[[(2R,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-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

C29H45NO7 — CID 165172910

About [(Z)-5-[[(2R,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-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,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-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 165172910) has the molecular formula C29H45NO7 and a molecular weight of 519.68 g/mol. Its IUPAC name is [(Z)-5-[[(2R,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-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,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-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: 165172910
• Molecular Formula: C29H45NO7
• Molecular Weight: 519.68 g/mol
• Exact Mass: 519.32
• IUPAC Name: [(Z)-5-[[(2R,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-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)NC1CC(C)[C@H](C/C=C(C)/C=C/[C@H]2OC(C)(C)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C
• InChI: InChI=1S/C29H45NO7/c1-18(10-12-24-26(33)29(17-34-29)16-28(7,8)37-24)9-11-23-19(2)15-22(20(3)35-23)30-25(32)13-14-27(5,6)36-21(4)31/h9-10,12-14,19-20,22-24,26,33H,11,15-17H2,1-8H3,(H,30,32)/b12-10+,14-13-,18-9+/t19?,20-,22?,23+,24-,26-,29-/m1/s1
• InChIKey: GGORJVQWPXMIJF-ZLSKVQQKSA-N
• XLogP: 3.77
• TPSA: 106.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.68
LogP ≤ 5	3.77
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)-5-[[(2R,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-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,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-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 165172910) is [(Z)-5-[[(2R,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-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,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-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,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-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)NC1CC(C)[C@H](C/C=C(C)/C=C/[C@H]2OC(C)(C)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C.

What is the InChIKey of [(Z)-5-[[(2R,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-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 GGORJVQWPXMIJF-ZLSKVQQKSA-N. The full InChI is InChI=1S/C29H45NO7/c1-18(10-12-24-26(33)29(17-34-29)16-28(7,8)37-24)9-11-23-19(2)15-22(20(3)35-23)30-25(32)13-14-27(5,6)36-21(4)31/h9-10,12-14,19-20,22-24,26,33H,11,15-17H2,1-8H3,(H,30,32)/b12-10+,14-13-,18-9+/t19?,20-,22?,23+,24-,26-,29-/m1/s1.

What are the key properties of [(Z)-5-[[(2R,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-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,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-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 519.68 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-5-[[(2R,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-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 165172910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).