(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1R,2R,7S,10R,11R,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

C39H63NO11 — CID 163012463

About (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1R,2R,7S,10R,11R,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1R,2R,7S,10R,11R,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 163012463) has the molecular formula C39H63NO11 and a molecular weight of 721.93 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1R,2R,7S,10R,11R,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1R,2R,7S,10R,11R,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
• PubChem CID: 163012463
• Molecular Formula: C39H63NO11
• Molecular Weight: 721.93 g/mol
• Exact Mass: 721.44
• IUPAC Name: (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1R,2R,7S,10R,11R,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES: C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@H]5CC=C6C[C@@H](O[C@H]7O[C@@H](CO[C@H]8O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]8O)[C@H](O)[C@@H](O)[C@@H]7O)CC[C@]6(C)[C@@H]5CC[C@]34C)N2C1
• InChI: InChI=1S/C39H63NO11/c1-18-5-8-25-19(2)29-26(40(25)15-18)14-24-22-7-6-20-13-21(9-11-38(20,3)23(22)10-12-39(24,29)4)49-37-35(47)33(45)31(43)28(51-37)17-48-36-34(46)32(44)30(42)27(16-41)50-36/h6,18-19,21-37,41-47H,5,7-17H2,1-4H3/t18-,19+,21-,22-,23+,24+,25+,26-,27-,28-,29-,30-,31-,32+,33+,34-,35-,36-,37-,38-,39-/m0/s1
• InChIKey: HSZHLEHJAGXDMO-TZEIIHARSA-N
• XLogP: 1.30
• TPSA: 181.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	721.93
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1R,2R,7S,10R,11R,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1R,2R,7S,10R,11R,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (CID 163012463) is (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1R,2R,7S,10R,11R,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1R,2R,7S,10R,11R,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1R,2R,7S,10R,11R,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@H]5CC=C6C[C@@H](O[C@H]7O[C@@H](CO[C@H]8O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]8O)[C@H](O)[C@@H](O)[C@@H]7O)CC[C@]6(C)[C@@H]5CC[C@]34C)N2C1.

What is the InChIKey of (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1R,2R,7S,10R,11R,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

The InChIKey is HSZHLEHJAGXDMO-TZEIIHARSA-N. The full InChI is InChI=1S/C39H63NO11/c1-18-5-8-25-19(2)29-26(40(25)15-18)14-24-22-7-6-20-13-21(9-11-38(20,3)23(22)10-12-39(24,29)4)49-37-35(47)33(45)31(43)28(51-37)17-48-36-34(46)32(44)30(42)27(16-41)50-36/h6,18-19,21-37,41-47H,5,7-17H2,1-4H3/t18-,19+,21-,22-,23+,24+,25+,26-,27-,28-,29-,30-,31-,32+,33+,34-,35-,36-,37-,38-,39-/m0/s1.

What are the key properties of (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1R,2R,7S,10R,11R,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1R,2R,7S,10R,11R,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 721.93 g/mol, XLogP of 1.30, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1R,2R,7S,10R,11R,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 163012463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).