(2S,7R,8R,9S,11R,13S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-[(4-fluorophenyl)methyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C38H57FN2O10 — CID 22771039

About (2S,7R,8R,9S,11R,13S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-[(4-fluorophenyl)methyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(2S,7R,8R,9S,11R,13S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-[(4-fluorophenyl)methyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 22771039) has the molecular formula C38H57FN2O10 and a molecular weight of 720.88 g/mol. Its IUPAC name is (2S,7R,8R,9S,11R,13S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-[(4-fluorophenyl)methyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (2S,7R,8R,9S,11R,13S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-[(4-fluorophenyl)methyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 22771039
• Molecular Formula: C38H57FN2O10
• Molecular Weight: 720.88 g/mol
• Exact Mass: 720.40
• IUPAC Name: (2S,7R,8R,9S,11R,13S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-[(4-fluorophenyl)methyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CC[C@@H]1OC(=O)C(C)(Cc2ccc(F)cc2)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)C2NC(=O)OC21C
• InChI: InChI=1S/C38H57FN2O10/c1-12-27-38(8)30(40-35(46)51-38)22(4)28(42)20(2)18-37(7,47-11)32(50-33-29(43)26(41(9)10)17-21(3)48-33)23(5)31(44)36(6,34(45)49-27)19-24-13-15-25(39)16-14-24/h13-16,20-23,26-27,29-30,32-33,43H,12,17-19H2,1-11H3,(H,40,46)/t20-,21-,22-,23+,26+,27+,29-,30?,32-,33?,36?,37+,38?/m1/s1
• InChIKey: JZBAZADXHIQFQT-KNPKPLFHSA-N
• XLogP: 4.23
• TPSA: 149.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.88
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,7R,8R,9S,11R,13S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-[(4-fluorophenyl)methyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (2S,7R,8R,9S,11R,13S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-[(4-fluorophenyl)methyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 22771039) is (2S,7R,8R,9S,11R,13S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-[(4-fluorophenyl)methyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for (2S,7R,8R,9S,11R,13S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-[(4-fluorophenyl)methyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (2S,7R,8R,9S,11R,13S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-[(4-fluorophenyl)methyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CC[C@@H]1OC(=O)C(C)(Cc2ccc(F)cc2)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)C2NC(=O)OC21C.

What is the InChIKey of (2S,7R,8R,9S,11R,13S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-[(4-fluorophenyl)methyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is JZBAZADXHIQFQT-KNPKPLFHSA-N. The full InChI is InChI=1S/C38H57FN2O10/c1-12-27-38(8)30(40-35(46)51-38)22(4)28(42)20(2)18-37(7,47-11)32(50-33-29(43)26(41(9)10)17-21(3)48-33)23(5)31(44)36(6,34(45)49-27)19-24-13-15-25(39)16-14-24/h13-16,20-23,26-27,29-30,32-33,43H,12,17-19H2,1-11H3,(H,40,46)/t20-,21-,22-,23+,26+,27+,29-,30?,32-,33?,36?,37+,38?/m1/s1.

What are the key properties of (2S,7R,8R,9S,11R,13S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-[(4-fluorophenyl)methyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(2S,7R,8R,9S,11R,13S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-[(4-fluorophenyl)methyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 720.88 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,7R,8R,9S,11R,13S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-[(4-fluorophenyl)methyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 22771039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).