(1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,5-difluoro-1,7,9,11,13-pentamethyl-9-prop-2-enoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C32H50F2N2O10 — CID 10211774

About (1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,5-difluoro-1,7,9,11,13-pentamethyl-9-prop-2-enoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,5-difluoro-1,7,9,11,13-pentamethyl-9-prop-2-enoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 10211774) has the molecular formula C32H50F2N2O10 and a molecular weight of 660.75 g/mol. Its IUPAC name is (1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,5-difluoro-1,7,9,11,13-pentamethyl-9-prop-2-enoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,5-difluoro-1,7,9,11,13-pentamethyl-9-prop-2-enoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 10211774
• Molecular Formula: C32H50F2N2O10
• Molecular Weight: 660.75 g/mol
• Exact Mass: 660.34
• IUPAC Name: (1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,5-difluoro-1,7,9,11,13-pentamethyl-9-prop-2-enoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: C=CCO[C@@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]2(C)[C@@H](CC)OC(=O)C(F)(F)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
• InChI: InChI=1S/C32H50F2N2O10/c1-11-13-42-30(7)15-16(3)22(37)18(5)24-31(8,46-29(41)35-24)21(12-2)44-28(40)32(33,34)25(39)19(6)26(30)45-27-23(38)20(36(9)10)14-17(4)43-27/h11,16-21,23-24,26-27,38H,1,12-15H2,2-10H3,(H,35,41)/t16-,17-,18+,19+,20+,21-,23-,24-,26-,27+,30+,31-/m1/s1
• InChIKey: NCXXFMRIJSVDHK-SADXXYRGSA-N
• XLogP: 3.03
• TPSA: 149.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.75
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,5-difluoro-1,7,9,11,13-pentamethyl-9-prop-2-enoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,5-difluoro-1,7,9,11,13-pentamethyl-9-prop-2-enoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 10211774) is (1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,5-difluoro-1,7,9,11,13-pentamethyl-9-prop-2-enoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for (1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,5-difluoro-1,7,9,11,13-pentamethyl-9-prop-2-enoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,5-difluoro-1,7,9,11,13-pentamethyl-9-prop-2-enoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is C=CCO[C@@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]2(C)[C@@H](CC)OC(=O)C(F)(F)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O.

What is the InChIKey of (1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,5-difluoro-1,7,9,11,13-pentamethyl-9-prop-2-enoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is NCXXFMRIJSVDHK-SADXXYRGSA-N. The full InChI is InChI=1S/C32H50F2N2O10/c1-11-13-42-30(7)15-16(3)22(37)18(5)24-31(8,46-29(41)35-24)21(12-2)44-28(40)32(33,34)25(39)19(6)26(30)45-27-23(38)20(36(9)10)14-17(4)43-27/h11,16-21,23-24,26-27,38H,1,12-15H2,2-10H3,(H,35,41)/t16-,17-,18+,19+,20+,21-,23-,24-,26-,27+,30+,31-/m1/s1.

What are the key properties of (1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,5-difluoro-1,7,9,11,13-pentamethyl-9-prop-2-enoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,5-difluoro-1,7,9,11,13-pentamethyl-9-prop-2-enoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 660.75 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,5-difluoro-1,7,9,11,13-pentamethyl-9-prop-2-enoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 10211774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).