[(3R)-4-(dimethylamino)-2-[[(1R,2S,3R,8R,9R,10R,16R,18R)-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-17-methylimino-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-3-yl] acetate

C37H62N2O9 — CID 143080731

About [(3R)-4-(dimethylamino)-2-[[(1R,2S,3R,8R,9R,10R,16R,18R)-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-17-methylimino-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-3-yl] acetate

[(3R)-4-(dimethylamino)-2-[[(1R,2S,3R,8R,9R,10R,16R,18R)-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-17-methylimino-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-3-yl] acetate (PubChem CID 143080731) has the molecular formula C37H62N2O9 and a molecular weight of 678.91 g/mol. Its IUPAC name is [(3R)-4-(dimethylamino)-2-[[(1R,2S,3R,8R,9R,10R,16R,18R)-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-17-methylimino-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R)-4-(dimethylamino)-2-[[(1R,2S,3R,8R,9R,10R,16R,18R)-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-17-methylimino-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-3-yl] acetate
• PubChem CID: 143080731
• Molecular Formula: C37H62N2O9
• Molecular Weight: 678.91 g/mol
• Exact Mass: 678.45
• IUPAC Name: [(3R)-4-(dimethylamino)-2-[[(1R,2S,3R,8R,9R,10R,16R,18R)-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-17-methylimino-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-3-yl] acetate
• SMILES: C=C1CC[C@@H]2[C@@H](C)/C(=N/C)[C@H](C)C[C@@](C)(OC1)[C@H](OC1OC(C)CC(N(C)C)[C@H]1OC(C)=O)[C@@H](C)C(=O)C(C)C(=O)O[C@H](CC)[C@@]2(C)O
• InChI: InChI=1S/C37H62N2O9/c1-14-29-37(10,43)27-16-15-20(2)19-44-36(9,18-21(3)30(38-11)23(27)5)33(24(6)31(41)25(7)34(42)47-29)48-35-32(46-26(8)40)28(39(12)13)17-22(4)45-35/h21-25,27-29,32-33,35,43H,2,14-19H2,1,3-13H3/b38-30+/t21-,22?,23-,24+,25?,27-,28?,29-,32-,33-,35?,36-,37+/m1/s1
• InChIKey: CVTRQUGHGUWJRU-UDRHMQLOSA-N
• XLogP: 4.77
• TPSA: 133.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.91
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-(dimethylamino)-2-[[(1R,2S,3R,8R,9R,10R,16R,18R)-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-17-methylimino-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-3-yl] acetate?

The IUPAC name of [(3R)-4-(dimethylamino)-2-[[(1R,2S,3R,8R,9R,10R,16R,18R)-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-17-methylimino-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-3-yl] acetate (CID 143080731) is [(3R)-4-(dimethylamino)-2-[[(1R,2S,3R,8R,9R,10R,16R,18R)-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-17-methylimino-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [(3R)-4-(dimethylamino)-2-[[(1R,2S,3R,8R,9R,10R,16R,18R)-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-17-methylimino-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-3-yl] acetate?

The canonical SMILES for [(3R)-4-(dimethylamino)-2-[[(1R,2S,3R,8R,9R,10R,16R,18R)-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-17-methylimino-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-3-yl] acetate is C=C1CC[C@@H]2[C@@H](C)/C(=N/C)[C@H](C)C[C@@](C)(OC1)[C@H](OC1OC(C)CC(N(C)C)[C@H]1OC(C)=O)[C@@H](C)C(=O)C(C)C(=O)O[C@H](CC)[C@@]2(C)O.

What is the InChIKey of [(3R)-4-(dimethylamino)-2-[[(1R,2S,3R,8R,9R,10R,16R,18R)-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-17-methylimino-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-3-yl] acetate?

The InChIKey is CVTRQUGHGUWJRU-UDRHMQLOSA-N. The full InChI is InChI=1S/C37H62N2O9/c1-14-29-37(10,43)27-16-15-20(2)19-44-36(9,18-21(3)30(38-11)23(27)5)33(24(6)31(41)25(7)34(42)47-29)48-35-32(46-26(8)40)28(39(12)13)17-22(4)45-35/h21-25,27-29,32-33,35,43H,2,14-19H2,1,3-13H3/b38-30+/t21-,22?,23-,24+,25?,27-,28?,29-,32-,33-,35?,36-,37+/m1/s1.

What are the key properties of [(3R)-4-(dimethylamino)-2-[[(1R,2S,3R,8R,9R,10R,16R,18R)-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-17-methylimino-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-3-yl] acetate?

[(3R)-4-(dimethylamino)-2-[[(1R,2S,3R,8R,9R,10R,16R,18R)-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-17-methylimino-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-3-yl] acetate has a molecular weight of 678.91 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-4-(dimethylamino)-2-[[(1R,2S,3R,8R,9R,10R,16R,18R)-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-17-methylimino-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 143080731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).