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]acetamide

C34H60N4O10 — CID 167617416

About 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]acetamide

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]acetamide (PubChem CID 167617416) has the molecular formula C34H60N4O10 and a molecular weight of 684.87 g/mol. Its IUPAC name is 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]acetamide.

Molecular Properties

• Compound Name: 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]acetamide
• PubChem CID: 167617416
• Molecular Formula: C34H60N4O10
• Molecular Weight: 684.87 g/mol
• Exact Mass: 684.43
• IUPAC Name: 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]acetamide
• SMILES: CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](OC2OC(CNCC(N)=O)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/C34H60N4O10/c1-11-25-34(7)23(13-27(40)48-34)21(5)37-15-18(2)14-33(6,44-10)30(19(3)28(41)20(4)31(43)46-25)47-32-29(42)24(38(8)9)12-22(45-32)16-36-17-26(35)39/h18-25,29-30,32,36-37,42H,11-17H2,1-10H3,(H2,35,39)/t18-,19+,20?,21-,22?,23-,24?,25-,29?,30-,32?,33-,34+/m1/s1
• InChIKey: LYCKSPFDNOOQQZ-ZYUWWZQTSA-N
• XLogP: 0.76
• TPSA: 187.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.87
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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]acetamide?

The IUPAC name of 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]acetamide (CID 167617416) is 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]acetamide.

What is the SMILES notation for 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]acetamide?

The canonical SMILES for 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]acetamide is CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](OC2OC(CNCC(N)=O)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 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]acetamide?

The InChIKey is LYCKSPFDNOOQQZ-ZYUWWZQTSA-N. The full InChI is InChI=1S/C34H60N4O10/c1-11-25-34(7)23(13-27(40)48-34)21(5)37-15-18(2)14-33(6,44-10)30(19(3)28(41)20(4)31(43)46-25)47-32-29(42)24(38(8)9)12-22(45-32)16-36-17-26(35)39/h18-25,29-30,32,36-37,42H,11-17H2,1-10H3,(H2,35,39)/t18-,19+,20?,21-,22?,23-,24?,25-,29?,30-,32?,33-,34+/m1/s1.

What are the key properties of 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]acetamide?

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]acetamide has a molecular weight of 684.87 g/mol, XLogP of 0.76, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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]acetamide is sourced from PubChem (CID 167617416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).