(1R,2R,5R,7R,8R,9R,14R,15S)-8-[6-[[1-bicyclo[1.1.1]pentanyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-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

C38H65N3O9 — CID 167638184

About (1R,2R,5R,7R,8R,9R,14R,15S)-8-[6-[[1-bicyclo[1.1.1]pentanyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-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-[6-[[1-bicyclo[1.1.1]pentanyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-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 167638184) has the molecular formula C38H65N3O9 and a molecular weight of 707.95 g/mol. Its IUPAC name is (1R,2R,5R,7R,8R,9R,14R,15S)-8-[6-[[1-bicyclo[1.1.1]pentanyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-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-[6-[[1-bicyclo[1.1.1]pentanyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-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: 167638184
• Molecular Formula: C38H65N3O9
• Molecular Weight: 707.95 g/mol
• Exact Mass: 707.47
• IUPAC Name: (1R,2R,5R,7R,8R,9R,14R,15S)-8-[6-[[1-bicyclo[1.1.1]pentanyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-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(CN(C)C34CC(C3)C4)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/C38H65N3O9/c1-12-29-37(7)27(14-30(42)50-37)24(5)39-19-21(2)15-36(6,46-11)33(22(3)31(43)23(4)34(45)48-29)49-35-32(44)28(40(8)9)13-26(47-35)20-41(10)38-16-25(17-38)18-38/h21-29,32-33,35,39,44H,12-20H2,1-11H3/t21-,22+,23?,24-,25?,26?,27-,28?,29-,32?,33-,35?,36-,37+,38?/m1/s1
• InChIKey: OTWQMHVLCKZRSF-ZABAMKJESA-N
• XLogP: 3.17
• TPSA: 136.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.95
LogP ≤ 5	3.17
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-[6-[[1-bicyclo[1.1.1]pentanyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-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-[6-[[1-bicyclo[1.1.1]pentanyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-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 167638184) is (1R,2R,5R,7R,8R,9R,14R,15S)-8-[6-[[1-bicyclo[1.1.1]pentanyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-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-[6-[[1-bicyclo[1.1.1]pentanyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-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-[6-[[1-bicyclo[1.1.1]pentanyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-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(CN(C)C34CC(C3)C4)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-[6-[[1-bicyclo[1.1.1]pentanyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-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 OTWQMHVLCKZRSF-ZABAMKJESA-N. The full InChI is InChI=1S/C38H65N3O9/c1-12-29-37(7)27(14-30(42)50-37)24(5)39-19-21(2)15-36(6,46-11)33(22(3)31(43)23(4)34(45)48-29)49-35-32(44)28(40(8)9)13-26(47-35)20-41(10)38-16-25(17-38)18-38/h21-29,32-33,35,39,44H,12-20H2,1-11H3/t21-,22+,23?,24-,25?,26?,27-,28?,29-,32?,33-,35?,36-,37+,38?/m1/s1.

What are the key properties of (1R,2R,5R,7R,8R,9R,14R,15S)-8-[6-[[1-bicyclo[1.1.1]pentanyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-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-[6-[[1-bicyclo[1.1.1]pentanyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-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 707.95 g/mol, XLogP of 3.17, 8 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-[6-[[1-bicyclo[1.1.1]pentanyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-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 167638184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).