N-[[(6S)-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-dioxa-16-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methyl]-2-(propan-2-ylamino)acetamide

C37H66N4O10 — CID 167533158

About N-[[(6S)-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-dioxa-16-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methyl]-2-(propan-2-ylamino)acetamide

N-[[(6S)-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-dioxa-16-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methyl]-2-(propan-2-ylamino)acetamide (PubChem CID 167533158) has the molecular formula C37H66N4O10 and a molecular weight of 726.95 g/mol. Its IUPAC name is N-[[(6S)-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-dioxa-16-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methyl]-2-(propan-2-ylamino)acetamide.

Molecular Properties

• Compound Name: N-[[(6S)-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-dioxa-16-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methyl]-2-(propan-2-ylamino)acetamide
• PubChem CID: 167533158
• Molecular Formula: C37H66N4O10
• Molecular Weight: 726.95 g/mol
• Exact Mass: 726.48
• IUPAC Name: N-[[(6S)-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-dioxa-16-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methyl]-2-(propan-2-ylamino)acetamide
• SMILES: CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(CNC(=O)CNC(C)C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CC[C@H](C)[C@H]2NC(=O)O[C@@]21C
• InChI: InChI=1S/C37H66N4O10/c1-13-27-37(9)31(40-35(46)51-37)22(5)15-14-21(4)17-36(8,47-12)32(23(6)29(43)24(7)33(45)49-27)50-34-30(44)26(41(10)11)16-25(48-34)18-39-28(42)19-38-20(2)3/h20-27,30-32,34,38,44H,13-19H2,1-12H3,(H,39,42)(H,40,46)/t21-,22-,23-,24?,25?,26?,27+,30?,31+,32+,34-,36+,37+/m0/s1
• InChIKey: AFXSJJZVCLBRGZ-KHAIBFECSA-N
• XLogP: 2.78
• TPSA: 173.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.95
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(6S)-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-dioxa-16-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methyl]-2-(propan-2-ylamino)acetamide?

The IUPAC name of N-[[(6S)-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-dioxa-16-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methyl]-2-(propan-2-ylamino)acetamide (CID 167533158) is N-[[(6S)-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-dioxa-16-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methyl]-2-(propan-2-ylamino)acetamide.

What is the SMILES notation for N-[[(6S)-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-dioxa-16-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methyl]-2-(propan-2-ylamino)acetamide?

The canonical SMILES for N-[[(6S)-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-dioxa-16-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methyl]-2-(propan-2-ylamino)acetamide is CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(CNC(=O)CNC(C)C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CC[C@H](C)[C@H]2NC(=O)O[C@@]21C.

What is the InChIKey of N-[[(6S)-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-dioxa-16-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methyl]-2-(propan-2-ylamino)acetamide?

The InChIKey is AFXSJJZVCLBRGZ-KHAIBFECSA-N. The full InChI is InChI=1S/C37H66N4O10/c1-13-27-37(9)31(40-35(46)51-37)22(5)15-14-21(4)17-36(8,47-12)32(23(6)29(43)24(7)33(45)49-27)50-34-30(44)26(41(10)11)16-25(48-34)18-39-28(42)19-38-20(2)3/h20-27,30-32,34,38,44H,13-19H2,1-12H3,(H,39,42)(H,40,46)/t21-,22-,23-,24?,25?,26?,27+,30?,31+,32+,34-,36+,37+/m0/s1.

What are the key properties of N-[[(6S)-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-dioxa-16-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methyl]-2-(propan-2-ylamino)acetamide?

N-[[(6S)-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-dioxa-16-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methyl]-2-(propan-2-ylamino)acetamide has a molecular weight of 726.95 g/mol, XLogP of 2.78, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(6S)-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-dioxa-16-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methyl]-2-(propan-2-ylamino)acetamide is sourced from PubChem (CID 167533158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).