(2S)-N-[(S)-(3,4-dimethoxyphenyl)methoxy-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

C33H53NO11 — CID 177399850

About (2S)-N-[(S)-(3,4-dimethoxyphenyl)methoxy-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

(2S)-N-[(S)-(3,4-dimethoxyphenyl)methoxy-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide (PubChem CID 177399850) has the molecular formula C33H53NO11 and a molecular weight of 639.78 g/mol. Its IUPAC name is (2S)-N-[(S)-(3,4-dimethoxyphenyl)methoxy-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide.

Molecular Properties

• Compound Name: (2S)-N-[(S)-(3,4-dimethoxyphenyl)methoxy-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
• PubChem CID: 177399850
• Molecular Formula: C33H53NO11
• Molecular Weight: 639.78 g/mol
• Exact Mass: 639.36
• IUPAC Name: (2S)-N-[(S)-(3,4-dimethoxyphenyl)methoxy-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
• SMILES: C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H](OCc2ccc(OC)c(OC)c2)[C@@H]2C[C@@H](O)C(C)(C)[C@@H](C[C@@H](COC)OC)O2)O[C@H](C)[C@@H]1C
• InChI: InChI=1S/C33H53NO11/c1-19-16-33(42-10,45-21(3)20(19)2)29(36)30(37)34-31(43-17-22-11-12-24(40-8)25(13-22)41-9)26-15-27(35)32(4,5)28(44-26)14-23(39-7)18-38-6/h11-13,20-21,23,26-29,31,35-36H,1,14-18H2,2-10H3,(H,34,37)/t20-,21-,23+,26+,27-,28-,29-,31+,33-/m1/s1
• InChIKey: DKMLWSLQNLBHQU-HVOQBBMQSA-N
• XLogP: 2.96
• TPSA: 143.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.78
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(S)-(3,4-dimethoxyphenyl)methoxy-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?

The IUPAC name of (2S)-N-[(S)-(3,4-dimethoxyphenyl)methoxy-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide (CID 177399850) is (2S)-N-[(S)-(3,4-dimethoxyphenyl)methoxy-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide.

What is the SMILES notation for (2S)-N-[(S)-(3,4-dimethoxyphenyl)methoxy-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?

The canonical SMILES for (2S)-N-[(S)-(3,4-dimethoxyphenyl)methoxy-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide is C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H](OCc2ccc(OC)c(OC)c2)[C@@H]2C[C@@H](O)C(C)(C)[C@@H](C[C@@H](COC)OC)O2)O[C@H](C)[C@@H]1C.

What is the InChIKey of (2S)-N-[(S)-(3,4-dimethoxyphenyl)methoxy-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?

The InChIKey is DKMLWSLQNLBHQU-HVOQBBMQSA-N. The full InChI is InChI=1S/C33H53NO11/c1-19-16-33(42-10,45-21(3)20(19)2)29(36)30(37)34-31(43-17-22-11-12-24(40-8)25(13-22)41-9)26-15-27(35)32(4,5)28(44-26)14-23(39-7)18-38-6/h11-13,20-21,23,26-29,31,35-36H,1,14-18H2,2-10H3,(H,34,37)/t20-,21-,23+,26+,27-,28-,29-,31+,33-/m1/s1.

What are the key properties of (2S)-N-[(S)-(3,4-dimethoxyphenyl)methoxy-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?

(2S)-N-[(S)-(3,4-dimethoxyphenyl)methoxy-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide has a molecular weight of 639.78 g/mol, XLogP of 2.96, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(S)-(3,4-dimethoxyphenyl)methoxy-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide is sourced from PubChem (CID 177399850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).