(2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-7-amino-2-[(5S)-5-ethyl-5-[(3S,5R)-5-[(2S,3S,5R,6R)-6-(hydroxymethyl)-6-methoxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid

C37H65NO10 — CID 10417173

About (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-7-amino-2-[(5S)-5-ethyl-5-[(3S,5R)-5-[(2S,3S,5R,6R)-6-(hydroxymethyl)-6-methoxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid

(2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-7-amino-2-[(5S)-5-ethyl-5-[(3S,5R)-5-[(2S,3S,5R,6R)-6-(hydroxymethyl)-6-methoxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid (PubChem CID 10417173) has the molecular formula C37H65NO10 and a molecular weight of 683.92 g/mol. Its IUPAC name is (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-7-amino-2-[(5S)-5-ethyl-5-[(3S,5R)-5-[(2S,3S,5R,6R)-6-(hydroxymethyl)-6-methoxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-7-amino-2-[(5S)-5-ethyl-5-[(3S,5R)-5-[(2S,3S,5R,6R)-6-(hydroxymethyl)-6-methoxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
• PubChem CID: 10417173
• Molecular Formula: C37H65NO10
• Molecular Weight: 683.92 g/mol
• Exact Mass: 683.46
• IUPAC Name: (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-7-amino-2-[(5S)-5-ethyl-5-[(3S,5R)-5-[(2S,3S,5R,6R)-6-(hydroxymethyl)-6-methoxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
• SMILES: CC[C@@]1(C2O[C@@H]([C@H]3O[C@](CO)(OC)[C@H](C)C[C@@H]3C)C[C@@H]2C)CCC([C@]2(C)CC[C@]3(C[C@H](N)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1
• InChI: InChI=1S/C37H65NO10/c1-11-35(32-21(3)17-27(44-32)29-20(2)16-22(4)37(19-39,43-10)47-29)13-12-28(45-35)34(8)14-15-36(48-34)18-26(38)23(5)31(46-36)24(6)30(42-9)25(7)33(40)41/h20-32,39H,11-19,38H2,1-10H3,(H,40,41)/t20-,21-,22+,23+,24-,25-,26-,27+,28?,29-,30+,31-,32?,34-,35-,36+,37-/m0/s1
• InChIKey: CXMHXSQDVUENAF-ODEKTSMUSA-N
• XLogP: 4.89
• TPSA: 148.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.92
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-7-amino-2-[(5S)-5-ethyl-5-[(3S,5R)-5-[(2S,3S,5R,6R)-6-(hydroxymethyl)-6-methoxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid?

The IUPAC name of (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-7-amino-2-[(5S)-5-ethyl-5-[(3S,5R)-5-[(2S,3S,5R,6R)-6-(hydroxymethyl)-6-methoxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid (CID 10417173) is (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-7-amino-2-[(5S)-5-ethyl-5-[(3S,5R)-5-[(2S,3S,5R,6R)-6-(hydroxymethyl)-6-methoxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid.

What is the SMILES notation for (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-7-amino-2-[(5S)-5-ethyl-5-[(3S,5R)-5-[(2S,3S,5R,6R)-6-(hydroxymethyl)-6-methoxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid?

The canonical SMILES for (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-7-amino-2-[(5S)-5-ethyl-5-[(3S,5R)-5-[(2S,3S,5R,6R)-6-(hydroxymethyl)-6-methoxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid is CC[C@@]1(C2O[C@@H]([C@H]3O[C@](CO)(OC)[C@H](C)C[C@@H]3C)C[C@@H]2C)CCC([C@]2(C)CC[C@]3(C[C@H](N)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1.

What is the InChIKey of (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-7-amino-2-[(5S)-5-ethyl-5-[(3S,5R)-5-[(2S,3S,5R,6R)-6-(hydroxymethyl)-6-methoxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid?

The InChIKey is CXMHXSQDVUENAF-ODEKTSMUSA-N. The full InChI is InChI=1S/C37H65NO10/c1-11-35(32-21(3)17-27(44-32)29-20(2)16-22(4)37(19-39,43-10)47-29)13-12-28(45-35)34(8)14-15-36(48-34)18-26(38)23(5)31(46-36)24(6)30(42-9)25(7)33(40)41/h20-32,39H,11-19,38H2,1-10H3,(H,40,41)/t20-,21-,22+,23+,24-,25-,26-,27+,28?,29-,30+,31-,32?,34-,35-,36+,37-/m0/s1.

What are the key properties of (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-7-amino-2-[(5S)-5-ethyl-5-[(3S,5R)-5-[(2S,3S,5R,6R)-6-(hydroxymethyl)-6-methoxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid?

(2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-7-amino-2-[(5S)-5-ethyl-5-[(3S,5R)-5-[(2S,3S,5R,6R)-6-(hydroxymethyl)-6-methoxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid has a molecular weight of 683.92 g/mol, XLogP of 4.89, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-7-amino-2-[(5S)-5-ethyl-5-[(3S,5R)-5-[(2S,3S,5R,6R)-6-(hydroxymethyl)-6-methoxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid is sourced from PubChem (CID 10417173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).