sodium (E,9S)-10-[(4R,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-4,5,6-trimethyloxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydec-7-enoate

C32H54NNaO11 — CID 23664205

About sodium (E,9S)-10-[(4R,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-4,5,6-trimethyloxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydec-7-enoate

sodium (E,9S)-10-[(4R,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-4,5,6-trimethyloxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydec-7-enoate (PubChem CID 23664205) has the molecular formula C32H54NNaO11 and a molecular weight of 651.77 g/mol. Its IUPAC name is sodium (E,9S)-10-[(4R,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-4,5,6-trimethyloxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydec-7-enoate.

Molecular Properties

• Compound Name: sodium (E,9S)-10-[(4R,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-4,5,6-trimethyloxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydec-7-enoate
• PubChem CID: 23664205
• Molecular Formula: C32H54NNaO11
• Molecular Weight: 651.77 g/mol
• Exact Mass: 651.36
• IUPAC Name: sodium (E,9S)-10-[(4R,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-4,5,6-trimethyloxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydec-7-enoate
• SMILES: CO[C@H](/C=C/CCCCCC(=O)[O-])C[C@H]1O[C@H]2[C@H](OCO[C@H]2NC(=O)[C@@H](O)[C@@]2(OC)CC(C)[C@@H](C)[C@@H](C)O2)[C@@H](OC)C1(C)C.[Na+]
• InChI: InChI=1S/C32H55NO11.Na/c1-19-17-32(40-8,44-21(3)20(19)2)27(36)29(37)33-30-26-25(41-18-42-30)28(39-7)31(4,5)23(43-26)16-22(38-6)14-12-10-9-11-13-15-24(34)35;/h12,14,19-23,25-28,30,36H,9-11,13,15-18H2,1-8H3,(H,33,37)(H,34,35);/q;+1/p-1/b14-12+;/t19?,20-,21-,22-,23-,25+,26+,27-,28-,30-,32-;/m1./s1
• InChIKey: WMDDPJGQUBIOHG-SCLVMCJASA-M
• XLogP: -0.94
• TPSA: 154.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.77
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (E,9S)-10-[(4R,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-4,5,6-trimethyloxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydec-7-enoate?

The IUPAC name of sodium (E,9S)-10-[(4R,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-4,5,6-trimethyloxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydec-7-enoate (CID 23664205) is sodium (E,9S)-10-[(4R,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-4,5,6-trimethyloxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydec-7-enoate.

What is the SMILES notation for sodium (E,9S)-10-[(4R,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-4,5,6-trimethyloxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydec-7-enoate?

The canonical SMILES for sodium (E,9S)-10-[(4R,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-4,5,6-trimethyloxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydec-7-enoate is CO[C@H](/C=C/CCCCCC(=O)[O-])C[C@H]1O[C@H]2[C@H](OCO[C@H]2NC(=O)[C@@H](O)[C@@]2(OC)CC(C)[C@@H](C)[C@@H](C)O2)[C@@H](OC)C1(C)C.[Na+].

What is the InChIKey of sodium (E,9S)-10-[(4R,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-4,5,6-trimethyloxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydec-7-enoate?

The InChIKey is WMDDPJGQUBIOHG-SCLVMCJASA-M. The full InChI is InChI=1S/C32H55NO11.Na/c1-19-17-32(40-8,44-21(3)20(19)2)27(36)29(37)33-30-26-25(41-18-42-30)28(39-7)31(4,5)23(43-26)16-22(38-6)14-12-10-9-11-13-15-24(34)35;/h12,14,19-23,25-28,30,36H,9-11,13,15-18H2,1-8H3,(H,33,37)(H,34,35);/q;+1/p-1/b14-12+;/t19?,20-,21-,22-,23-,25+,26+,27-,28-,30-,32-;/m1./s1.

What are the key properties of sodium (E,9S)-10-[(4R,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-4,5,6-trimethyloxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydec-7-enoate?

sodium (E,9S)-10-[(4R,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-4,5,6-trimethyloxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydec-7-enoate has a molecular weight of 651.77 g/mol, XLogP of -0.94, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (E,9S)-10-[(4R,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-4,5,6-trimethyloxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydec-7-enoate is sourced from PubChem (CID 23664205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).