(1S,2R,7R,8R,9R,11R,14R,15R)-8-[4-(dimethylamino)-6-[[2-(dimethylamino)ethylamino]methyl]-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

C35H65N5O9 — CID 165163204

About (1S,2R,7R,8R,9R,11R,14R,15R)-8-[4-(dimethylamino)-6-[[2-(dimethylamino)ethylamino]methyl]-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,7R,8R,9R,11R,14R,15R)-8-[4-(dimethylamino)-6-[[2-(dimethylamino)ethylamino]methyl]-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 165163204) has the molecular formula C35H65N5O9 and a molecular weight of 699.93 g/mol. Its IUPAC name is (1S,2R,7R,8R,9R,11R,14R,15R)-8-[4-(dimethylamino)-6-[[2-(dimethylamino)ethylamino]methyl]-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,7R,8R,9R,11R,14R,15R)-8-[4-(dimethylamino)-6-[[2-(dimethylamino)ethylamino]methyl]-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: 165163204
• Molecular Formula: C35H65N5O9
• Molecular Weight: 699.93 g/mol
• Exact Mass: 699.48
• IUPAC Name: (1S,2R,7R,8R,9R,11R,14R,15R)-8-[4-(dimethylamino)-6-[[2-(dimethylamino)ethylamino]methyl]-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(C)C(=O)[C@H](C)[C@@H](OC2OC(CNCCN(C)C)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/C35H65N5O9/c1-13-26-35(7)29(38-33(44)49-35)23(5)37-18-20(2)17-34(6,45-12)30(21(3)27(41)22(4)31(43)47-26)48-32-28(42)25(40(10)11)16-24(46-32)19-36-14-15-39(8)9/h20-26,28-30,32,36-37,42H,13-19H2,1-12H3,(H,38,44)/t20-,21+,22?,23-,24?,25?,26-,28?,29-,30-,32?,34-,35-/m1/s1
• InChIKey: OPXYWARXWHKBJY-UMSIDUKGSA-N
• XLogP: 1.38
• TPSA: 160.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.93
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,8R,9R,11R,14R,15R)-8-[4-(dimethylamino)-6-[[2-(dimethylamino)ethylamino]methyl]-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,7R,8R,9R,11R,14R,15R)-8-[4-(dimethylamino)-6-[[2-(dimethylamino)ethylamino]methyl]-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 165163204) is (1S,2R,7R,8R,9R,11R,14R,15R)-8-[4-(dimethylamino)-6-[[2-(dimethylamino)ethylamino]methyl]-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,7R,8R,9R,11R,14R,15R)-8-[4-(dimethylamino)-6-[[2-(dimethylamino)ethylamino]methyl]-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,7R,8R,9R,11R,14R,15R)-8-[4-(dimethylamino)-6-[[2-(dimethylamino)ethylamino]methyl]-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(C)C(=O)[C@H](C)[C@@H](OC2OC(CNCCN(C)C)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,7R,8R,9R,11R,14R,15R)-8-[4-(dimethylamino)-6-[[2-(dimethylamino)ethylamino]methyl]-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 OPXYWARXWHKBJY-UMSIDUKGSA-N. The full InChI is InChI=1S/C35H65N5O9/c1-13-26-35(7)29(38-33(44)49-35)23(5)37-18-20(2)17-34(6,45-12)30(21(3)27(41)22(4)31(43)47-26)48-32-28(42)25(40(10)11)16-24(46-32)19-36-14-15-39(8)9/h20-26,28-30,32,36-37,42H,13-19H2,1-12H3,(H,38,44)/t20-,21+,22?,23-,24?,25?,26-,28?,29-,30-,32?,34-,35-/m1/s1.

What are the key properties of (1S,2R,7R,8R,9R,11R,14R,15R)-8-[4-(dimethylamino)-6-[[2-(dimethylamino)ethylamino]methyl]-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,7R,8R,9R,11R,14R,15R)-8-[4-(dimethylamino)-6-[[2-(dimethylamino)ethylamino]methyl]-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 699.93 g/mol, XLogP of 1.38, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,7R,8R,9R,11R,14R,15R)-8-[4-(dimethylamino)-6-[[2-(dimethylamino)ethylamino]methyl]-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 165163204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).