(1R,2R,5R,7R,8R,9R,14R,15S)-8-[4-(dimethylamino)-6-[(2-fluoroethylamino)methyl]-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

C34H60FN3O9 — CID 167557583

About (1R,2R,5R,7R,8R,9R,14R,15S)-8-[4-(dimethylamino)-6-[(2-fluoroethylamino)methyl]-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-[4-(dimethylamino)-6-[(2-fluoroethylamino)methyl]-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 167557583) has the molecular formula C34H60FN3O9 and a molecular weight of 673.86 g/mol. Its IUPAC name is (1R,2R,5R,7R,8R,9R,14R,15S)-8-[4-(dimethylamino)-6-[(2-fluoroethylamino)methyl]-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-[4-(dimethylamino)-6-[(2-fluoroethylamino)methyl]-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: 167557583
• Molecular Formula: C34H60FN3O9
• Molecular Weight: 673.86 g/mol
• Exact Mass: 673.43
• IUPAC Name: (1R,2R,5R,7R,8R,9R,14R,15S)-8-[4-(dimethylamino)-6-[(2-fluoroethylamino)methyl]-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(CNCCF)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/C34H60FN3O9/c1-11-26-34(7)24(15-27(39)47-34)22(5)37-17-19(2)16-33(6,43-10)30(20(3)28(40)21(4)31(42)45-26)46-32-29(41)25(38(8)9)14-23(44-32)18-36-13-12-35/h19-26,29-30,32,36-37,41H,11-18H2,1-10H3/t19-,20+,21?,22-,23?,24-,25?,26-,29?,30-,32?,33-,34+/m1/s1
• InChIKey: DFEAXIJTDLPESS-OYJDFTRTSA-N
• XLogP: 2.24
• TPSA: 144.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.86
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 (1R,2R,5R,7R,8R,9R,14R,15S)-8-[4-(dimethylamino)-6-[(2-fluoroethylamino)methyl]-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-[4-(dimethylamino)-6-[(2-fluoroethylamino)methyl]-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 167557583) is (1R,2R,5R,7R,8R,9R,14R,15S)-8-[4-(dimethylamino)-6-[(2-fluoroethylamino)methyl]-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-[4-(dimethylamino)-6-[(2-fluoroethylamino)methyl]-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-[4-(dimethylamino)-6-[(2-fluoroethylamino)methyl]-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(CNCCF)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)-6-[(2-fluoroethylamino)methyl]-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 DFEAXIJTDLPESS-OYJDFTRTSA-N. The full InChI is InChI=1S/C34H60FN3O9/c1-11-26-34(7)24(15-27(39)47-34)22(5)37-17-19(2)16-33(6,43-10)30(20(3)28(40)21(4)31(42)45-26)46-32-29(41)25(38(8)9)14-23(44-32)18-36-13-12-35/h19-26,29-30,32,36-37,41H,11-18H2,1-10H3/t19-,20+,21?,22-,23?,24-,25?,26-,29?,30-,32?,33-,34+/m1/s1.

What are the key properties of (1R,2R,5R,7R,8R,9R,14R,15S)-8-[4-(dimethylamino)-6-[(2-fluoroethylamino)methyl]-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-[4-(dimethylamino)-6-[(2-fluoroethylamino)methyl]-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 673.86 g/mol, XLogP of 2.24, 9 rotatable bonds, 3 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)-6-[(2-fluoroethylamino)methyl]-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 167557583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).