methyl 2-[(5S,7R,8S)-7-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-8-hydroxy-6-oxaspiro[2.5]octan-5-yl]acetate

C29H45NO6 — CID 160923147

About methyl 2-[(5S,7R,8S)-7-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-8-hydroxy-6-oxaspiro[2.5]octan-5-yl]acetate

methyl 2-[(5S,7R,8S)-7-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-8-hydroxy-6-oxaspiro[2.5]octan-5-yl]acetate (PubChem CID 160923147) has the molecular formula C29H45NO6 and a molecular weight of 503.68 g/mol. Its IUPAC name is methyl 2-[(5S,7R,8S)-7-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-8-hydroxy-6-oxaspiro[2.5]octan-5-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(5S,7R,8S)-7-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-8-hydroxy-6-oxaspiro[2.5]octan-5-yl]acetate
• PubChem CID: 160923147
• Molecular Formula: C29H45NO6
• Molecular Weight: 503.68 g/mol
• Exact Mass: 503.32
• IUPAC Name: methyl 2-[(5S,7R,8S)-7-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-8-hydroxy-6-oxaspiro[2.5]octan-5-yl]acetate
• SMILES: COC(=O)C[C@@H]1CC2(CC2)[C@H](O)[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\C(C)C)C[C@@H]2C)O1
• InChI: InChI=1S/C29H45NO6/c1-18(2)7-12-26(31)30-23-15-20(4)24(35-21(23)5)10-8-19(3)9-11-25-28(33)29(13-14-29)17-22(36-25)16-27(32)34-6/h7-9,11-12,18,20-25,28,33H,10,13-17H2,1-6H3,(H,30,31)/b11-9+,12-7-,19-8+/t20-,21+,22+,23+,24-,25+,28+/m0/s1
• InChIKey: SSHGBEDBPRCYCD-SGCHKJRFSA-N
• XLogP: 4.25
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.68
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 methyl 2-[(5S,7R,8S)-7-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-8-hydroxy-6-oxaspiro[2.5]octan-5-yl]acetate?

The IUPAC name of methyl 2-[(5S,7R,8S)-7-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-8-hydroxy-6-oxaspiro[2.5]octan-5-yl]acetate (CID 160923147) is methyl 2-[(5S,7R,8S)-7-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-8-hydroxy-6-oxaspiro[2.5]octan-5-yl]acetate.

What is the SMILES notation for methyl 2-[(5S,7R,8S)-7-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-8-hydroxy-6-oxaspiro[2.5]octan-5-yl]acetate?

The canonical SMILES for methyl 2-[(5S,7R,8S)-7-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-8-hydroxy-6-oxaspiro[2.5]octan-5-yl]acetate is COC(=O)C[C@@H]1CC2(CC2)[C@H](O)[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\C(C)C)C[C@@H]2C)O1.

What is the InChIKey of methyl 2-[(5S,7R,8S)-7-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-8-hydroxy-6-oxaspiro[2.5]octan-5-yl]acetate?

The InChIKey is SSHGBEDBPRCYCD-SGCHKJRFSA-N. The full InChI is InChI=1S/C29H45NO6/c1-18(2)7-12-26(31)30-23-15-20(4)24(35-21(23)5)10-8-19(3)9-11-25-28(33)29(13-14-29)17-22(36-25)16-27(32)34-6/h7-9,11-12,18,20-25,28,33H,10,13-17H2,1-6H3,(H,30,31)/b11-9+,12-7-,19-8+/t20-,21+,22+,23+,24-,25+,28+/m0/s1.

What are the key properties of methyl 2-[(5S,7R,8S)-7-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-8-hydroxy-6-oxaspiro[2.5]octan-5-yl]acetate?

methyl 2-[(5S,7R,8S)-7-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-8-hydroxy-6-oxaspiro[2.5]octan-5-yl]acetate has a molecular weight of 503.68 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5S,7R,8S)-7-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-8-hydroxy-6-oxaspiro[2.5]octan-5-yl]acetate is sourced from PubChem (CID 160923147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).