(1R,2R,5R,7R,8R,9R,14R,15S)-8-[4-(dimethylamino)-3-hydroxy-6-(pyrrolidin-1-ylmethyl)oxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione

C36H63N3O9 — CID 167693954

About (1R,2R,5R,7R,8R,9R,14R,15S)-8-[4-(dimethylamino)-3-hydroxy-6-(pyrrolidin-1-ylmethyl)oxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione

(1R,2R,5R,7R,8R,9R,14R,15S)-8-[4-(dimethylamino)-3-hydroxy-6-(pyrrolidin-1-ylmethyl)oxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione (PubChem CID 167693954) has the molecular formula C36H63N3O9 and a molecular weight of 681.91 g/mol. Its IUPAC name is (1R,2R,5R,7R,8R,9R,14R,15S)-8-[4-(dimethylamino)-3-hydroxy-6-(pyrrolidin-1-ylmethyl)oxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione.

Molecular Properties

• Compound Name: (1R,2R,5R,7R,8R,9R,14R,15S)-8-[4-(dimethylamino)-3-hydroxy-6-(pyrrolidin-1-ylmethyl)oxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione
• PubChem CID: 167693954
• Molecular Formula: C36H63N3O9
• Molecular Weight: 681.91 g/mol
• Exact Mass: 681.46
• IUPAC Name: (1R,2R,5R,7R,8R,9R,14R,15S)-8-[4-(dimethylamino)-3-hydroxy-6-(pyrrolidin-1-ylmethyl)oxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione
• SMILES: CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](OC2OC(CN3CCCC3)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/C36H63N3O9/c1-11-28-36(7)26(17-29(40)48-36)24(5)37-19-21(2)18-35(6,44-10)32(22(3)30(41)23(4)33(43)46-28)47-34-31(42)27(38(8)9)16-25(45-34)20-39-14-12-13-15-39/h21-28,31-32,34,37,42H,11-20H2,1-10H3/t21-,22+,23?,24-,25?,26-,27?,28-,31?,32-,34?,35-,36+/m1/s1
• InChIKey: XJDIDMPZSKBKLZ-GIPJPJOJSA-N
• XLogP: 2.78
• TPSA: 136.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.91
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
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 (1R,2R,5R,7R,8R,9R,14R,15S)-8-[4-(dimethylamino)-3-hydroxy-6-(pyrrolidin-1-ylmethyl)oxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione?

The IUPAC name of (1R,2R,5R,7R,8R,9R,14R,15S)-8-[4-(dimethylamino)-3-hydroxy-6-(pyrrolidin-1-ylmethyl)oxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione (CID 167693954) is (1R,2R,5R,7R,8R,9R,14R,15S)-8-[4-(dimethylamino)-3-hydroxy-6-(pyrrolidin-1-ylmethyl)oxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione.

What is the SMILES notation for (1R,2R,5R,7R,8R,9R,14R,15S)-8-[4-(dimethylamino)-3-hydroxy-6-(pyrrolidin-1-ylmethyl)oxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione?

The canonical SMILES for (1R,2R,5R,7R,8R,9R,14R,15S)-8-[4-(dimethylamino)-3-hydroxy-6-(pyrrolidin-1-ylmethyl)oxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione is CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](OC2OC(CN3CCCC3)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 (1R,2R,5R,7R,8R,9R,14R,15S)-8-[4-(dimethylamino)-3-hydroxy-6-(pyrrolidin-1-ylmethyl)oxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione?

The InChIKey is XJDIDMPZSKBKLZ-GIPJPJOJSA-N. The full InChI is InChI=1S/C36H63N3O9/c1-11-28-36(7)26(17-29(40)48-36)24(5)37-19-21(2)18-35(6,44-10)32(22(3)30(41)23(4)33(43)46-28)47-34-31(42)27(38(8)9)16-25(45-34)20-39-14-12-13-15-39/h21-28,31-32,34,37,42H,11-20H2,1-10H3/t21-,22+,23?,24-,25?,26-,27?,28-,31?,32-,34?,35-,36+/m1/s1.

What are the key properties of (1R,2R,5R,7R,8R,9R,14R,15S)-8-[4-(dimethylamino)-3-hydroxy-6-(pyrrolidin-1-ylmethyl)oxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione?

(1R,2R,5R,7R,8R,9R,14R,15S)-8-[4-(dimethylamino)-3-hydroxy-6-(pyrrolidin-1-ylmethyl)oxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione has a molecular weight of 681.91 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5R,7R,8R,9R,14R,15S)-8-[4-(dimethylamino)-3-hydroxy-6-(pyrrolidin-1-ylmethyl)oxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione is sourced from PubChem (CID 167693954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).