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

C32H49FN2O10 — CID 22726605

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

(1S,2S,7R,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,7,9,11,13-pentamethyl-9-prop-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 22726605) has the molecular formula C32H49FN2O10 and a molecular weight of 640.75 g/mol. Its IUPAC name is (1S,2S,7R,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,7,9,11,13-pentamethyl-9-prop-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2S,7R,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,7,9,11,13-pentamethyl-9-prop-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 22726605
• Molecular Formula: C32H49FN2O10
• Molecular Weight: 640.75 g/mol
• Exact Mass: 640.34
• IUPAC Name: (1S,2S,7R,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,7,9,11,13-pentamethyl-9-prop-2-ynoxy-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)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/C32H49FN2O10/c1-11-13-41-31(7)15-16(3)23(36)18(5)26-32(8,45-30(40)34-26)21(12-2)43-28(39)22(33)24(37)19(6)27(31)44-29-25(38)20(35(9)10)14-17(4)42-29/h1,16-22,25-27,29,38H,12-15H2,2-10H3,(H,34,40)/t16-,17-,18-,19+,20+,21+,22?,25-,26-,27-,29+,31+,32-/m1/s1
• InChIKey: OYERRONUJAXUAV-FEBDTLFFSA-N
• XLogP: 2.18
• TPSA: 149.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.75
LogP ≤ 5	2.18
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1S,2S,7R,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,7,9,11,13-pentamethyl-9-prop-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 22726605) is (1S,2S,7R,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,7,9,11,13-pentamethyl-9-prop-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

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

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

The InChIKey is OYERRONUJAXUAV-FEBDTLFFSA-N. The full InChI is InChI=1S/C32H49FN2O10/c1-11-13-41-31(7)15-16(3)23(36)18(5)26-32(8,45-30(40)34-26)21(12-2)43-28(39)22(33)24(37)19(6)27(31)44-29-25(38)20(35(9)10)14-17(4)42-29/h1,16-22,25-27,29,38H,12-15H2,2-10H3,(H,34,40)/t16-,17-,18-,19+,20+,21+,22?,25-,26-,27-,29+,31+,32-/m1/s1.

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

(1S,2S,7R,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,7,9,11,13-pentamethyl-9-prop-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 640.75 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,7R,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,7,9,11,13-pentamethyl-9-prop-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 22726605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).