(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-[(1-bicyclo[1.1.1]pentanylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione

C36H62N4O9 — CID 165163208

About (1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-[(1-bicyclo[1.1.1]pentanylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione

(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-[(1-bicyclo[1.1.1]pentanylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (PubChem CID 165163208) has the molecular formula C36H62N4O9 and a molecular weight of 694.91 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-[(1-bicyclo[1.1.1]pentanylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

Molecular Properties

• Compound Name: (1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-[(1-bicyclo[1.1.1]pentanylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• PubChem CID: 165163208
• Molecular Formula: C36H62N4O9
• Molecular Weight: 694.91 g/mol
• Exact Mass: 694.45
• IUPAC Name: (1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-[(1-bicyclo[1.1.1]pentanylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(CNC34CC(C3)C4)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2NC(=O)O[C@@]21C
• InChI: InChI=1S/C36H62N4O9/c1-11-26-35(7)29(39-33(44)49-35)22(5)37-17-19(2)13-34(6,45-10)30(20(3)27(41)21(4)31(43)47-26)48-32-28(42)25(40(8)9)12-24(46-32)18-38-36-14-23(15-36)16-36/h19-26,28-30,32,37-38,42H,11-18H2,1-10H3,(H,39,44)/t19-,20+,21-,22-,23?,24?,25?,26-,28?,29-,30-,32+,34-,35-,36?/m1/s1
• InChIKey: NWRCPRVAQPUUIB-CWKFMNOOSA-N
• XLogP: 2.37
• TPSA: 156.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.91
LogP ≤ 5	2.37
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 (1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-[(1-bicyclo[1.1.1]pentanylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The IUPAC name of (1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-[(1-bicyclo[1.1.1]pentanylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (CID 165163208) is (1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-[(1-bicyclo[1.1.1]pentanylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

What is the SMILES notation for (1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-[(1-bicyclo[1.1.1]pentanylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The canonical SMILES for (1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-[(1-bicyclo[1.1.1]pentanylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(CNC34CC(C3)C4)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2NC(=O)O[C@@]21C.

What is the InChIKey of (1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-[(1-bicyclo[1.1.1]pentanylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The InChIKey is NWRCPRVAQPUUIB-CWKFMNOOSA-N. The full InChI is InChI=1S/C36H62N4O9/c1-11-26-35(7)29(39-33(44)49-35)22(5)37-17-19(2)13-34(6,45-10)30(20(3)27(41)21(4)31(43)47-26)48-32-28(42)25(40(8)9)12-24(46-32)18-38-36-14-23(15-36)16-36/h19-26,28-30,32,37-38,42H,11-18H2,1-10H3,(H,39,44)/t19-,20+,21-,22-,23?,24?,25?,26-,28?,29-,30-,32+,34-,35-,36?/m1/s1.

What are the key properties of (1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-[(1-bicyclo[1.1.1]pentanylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-[(1-bicyclo[1.1.1]pentanylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione has a molecular weight of 694.91 g/mol, XLogP of 2.37, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-[(1-bicyclo[1.1.1]pentanylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is sourced from PubChem (CID 165163208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).