methyl 2-[[4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]acetate

C35H61N3O11 — CID 167603563

About methyl 2-[[4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]acetate

methyl 2-[[4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]acetate (PubChem CID 167603563) has the molecular formula C35H61N3O11 and a molecular weight of 699.88 g/mol. Its IUPAC name is methyl 2-[[4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]acetate
• PubChem CID: 167603563
• Molecular Formula: C35H61N3O11
• Molecular Weight: 699.88 g/mol
• Exact Mass: 699.43
• IUPAC Name: methyl 2-[[4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]acetate
• SMILES: CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](OC2OC(CNCC(=O)OC)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2CC(=O)O[C@@]21C
• InChI: InChI=1S/C35H61N3O11/c1-12-26-35(7)24(14-27(39)49-35)22(5)37-16-19(2)15-34(6,45-11)31(20(3)29(41)21(4)32(43)47-26)48-33-30(42)25(38(8)9)13-23(46-33)17-36-18-28(40)44-10/h19-26,30-31,33,36-37,42H,12-18H2,1-11H3/t19-,20+,21?,22-,23?,24-,25?,26-,30?,31-,33?,34-,35+/m1/s1
• InChIKey: KBNNLZMXEXBZNR-OATOYEPHSA-N
• XLogP: 1.45
• TPSA: 171.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.88
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]acetate?

The IUPAC name of methyl 2-[[4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]acetate (CID 167603563) is methyl 2-[[4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]acetate.

What is the SMILES notation for methyl 2-[[4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]acetate?

The canonical SMILES for methyl 2-[[4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]acetate is CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](OC2OC(CNCC(=O)OC)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2CC(=O)O[C@@]21C.

What is the InChIKey of methyl 2-[[4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]acetate?

The InChIKey is KBNNLZMXEXBZNR-OATOYEPHSA-N. The full InChI is InChI=1S/C35H61N3O11/c1-12-26-35(7)24(14-27(39)49-35)22(5)37-16-19(2)15-34(6,45-11)31(20(3)29(41)21(4)32(43)47-26)48-33-30(42)25(38(8)9)13-23(46-33)17-36-18-28(40)44-10/h19-26,30-31,33,36-37,42H,12-18H2,1-11H3/t19-,20+,21?,22-,23?,24-,25?,26-,30?,31-,33?,34-,35+/m1/s1.

What are the key properties of methyl 2-[[4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]acetate?

methyl 2-[[4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]acetate has a molecular weight of 699.88 g/mol, XLogP of 1.45, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]acetate is sourced from PubChem (CID 167603563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).