(2S,5R,6R)-4-(dimethylamino)-6-[[(1S,2R,7R,8R,9R,11S,14S,15R)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxane-2-carboxylic acid

C33H55NO11 — CID 167680359

About (2S,5R,6R)-4-(dimethylamino)-6-[[(1S,2R,7R,8R,9R,11S,14S,15R)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxane-2-carboxylic acid

(2S,5R,6R)-4-(dimethylamino)-6-[[(1S,2R,7R,8R,9R,11S,14S,15R)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxane-2-carboxylic acid (PubChem CID 167680359) has the molecular formula C33H55NO11 and a molecular weight of 641.80 g/mol. Its IUPAC name is (2S,5R,6R)-4-(dimethylamino)-6-[[(1S,2R,7R,8R,9R,11S,14S,15R)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6R)-4-(dimethylamino)-6-[[(1S,2R,7R,8R,9R,11S,14S,15R)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxane-2-carboxylic acid
• PubChem CID: 167680359
• Molecular Formula: C33H55NO11
• Molecular Weight: 641.80 g/mol
• Exact Mass: 641.38
• IUPAC Name: (2S,5R,6R)-4-(dimethylamino)-6-[[(1S,2R,7R,8R,9R,11S,14S,15R)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxane-2-carboxylic acid
• SMILES: CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C(=O)O)CC(N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CC[C@H](C)[C@H]2CC(=O)O[C@@]21C
• InChI: InChI=1S/C33H55NO11/c1-11-24-33(7)21(14-25(35)45-33)18(3)13-12-17(2)16-32(6,41-10)28(19(4)26(36)20(5)30(40)43-24)44-31-27(37)22(34(8)9)15-23(42-31)29(38)39/h17-24,27-28,31,37H,11-16H2,1-10H3,(H,38,39)/t17-,18-,19-,20?,21+,22?,23-,24+,27+,28+,31-,32+,33-/m0/s1
• InChIKey: VLHHOONRNVGQGY-DMCNIGSTSA-N
• XLogP: 3.21
• TPSA: 158.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.80
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-4-(dimethylamino)-6-[[(1S,2R,7R,8R,9R,11S,14S,15R)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,5R,6R)-4-(dimethylamino)-6-[[(1S,2R,7R,8R,9R,11S,14S,15R)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxane-2-carboxylic acid (CID 167680359) is (2S,5R,6R)-4-(dimethylamino)-6-[[(1S,2R,7R,8R,9R,11S,14S,15R)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,5R,6R)-4-(dimethylamino)-6-[[(1S,2R,7R,8R,9R,11S,14S,15R)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,5R,6R)-4-(dimethylamino)-6-[[(1S,2R,7R,8R,9R,11S,14S,15R)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxane-2-carboxylic acid is CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C(=O)O)CC(N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CC[C@H](C)[C@H]2CC(=O)O[C@@]21C.

What is the InChIKey of (2S,5R,6R)-4-(dimethylamino)-6-[[(1S,2R,7R,8R,9R,11S,14S,15R)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxane-2-carboxylic acid?

The InChIKey is VLHHOONRNVGQGY-DMCNIGSTSA-N. The full InChI is InChI=1S/C33H55NO11/c1-11-24-33(7)21(14-25(35)45-33)18(3)13-12-17(2)16-32(6,41-10)28(19(4)26(36)20(5)30(40)43-24)44-31-27(37)22(34(8)9)15-23(42-31)29(38)39/h17-24,27-28,31,37H,11-16H2,1-10H3,(H,38,39)/t17-,18-,19-,20?,21+,22?,23-,24+,27+,28+,31-,32+,33-/m0/s1.

What are the key properties of (2S,5R,6R)-4-(dimethylamino)-6-[[(1S,2R,7R,8R,9R,11S,14S,15R)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxane-2-carboxylic acid?

(2S,5R,6R)-4-(dimethylamino)-6-[[(1S,2R,7R,8R,9R,11S,14S,15R)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxane-2-carboxylic acid has a molecular weight of 641.80 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-4-(dimethylamino)-6-[[(1S,2R,7R,8R,9R,11S,14S,15R)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 167680359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).