(1R,2S,5S,7R,8R,9R,11R,13R,14S,15R)-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-N'-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide

C33H54FN3O10 — CID 130242500

About (1R,2S,5S,7R,8R,9R,11R,13R,14S,15R)-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-N'-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide

(1R,2S,5S,7R,8R,9R,11R,13R,14S,15R)-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-N'-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide (PubChem CID 130242500) has the molecular formula C33H54FN3O10 and a molecular weight of 671.80 g/mol. Its IUPAC name is (1R,2S,5S,7R,8R,9R,11R,13R,14S,15R)-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-N'-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide.

Molecular Properties

• Compound Name: (1R,2S,5S,7R,8R,9R,11R,13R,14S,15R)-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-N'-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
• PubChem CID: 130242500
• Molecular Formula: C33H54FN3O10
• Molecular Weight: 671.80 g/mol
• Exact Mass: 671.38
• IUPAC Name: (1R,2S,5S,7R,8R,9R,11R,13R,14S,15R)-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-N'-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
• SMILES: CC[C@@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](OC2C[C@@H](N(C)C)C[C@@H](C)O2)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](/C(N)=N/O)C(=O)O[C@]21C
• InChI: InChI=1S/C33H54FN3O10/c1-12-21-33(8)24(23(28(35)36-42)29(40)47-33)18(4)25(38)16(2)15-31(6,43-11)27(19(5)26(39)32(7,34)30(41)45-21)46-22-14-20(37(9)10)13-17(3)44-22/h16-24,27,42H,12-15H2,1-11H3,(H2,35,36)/t16-,17-,18-,19+,20+,21+,22?,23-,24+,27-,31-,32+,33+/m1/s1
• InChIKey: HBKYKAPZFIUHPP-OEKUEMPUSA-N
• XLogP: 3.03
• TPSA: 176.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.80
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,7R,8R,9R,11R,13R,14S,15R)-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-N'-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?

The IUPAC name of (1R,2S,5S,7R,8R,9R,11R,13R,14S,15R)-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-N'-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide (CID 130242500) is (1R,2S,5S,7R,8R,9R,11R,13R,14S,15R)-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-N'-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide.

What is the SMILES notation for (1R,2S,5S,7R,8R,9R,11R,13R,14S,15R)-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-N'-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?

The canonical SMILES for (1R,2S,5S,7R,8R,9R,11R,13R,14S,15R)-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-N'-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide is CC[C@@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](OC2C[C@@H](N(C)C)C[C@@H](C)O2)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](/C(N)=N/O)C(=O)O[C@]21C.

What is the InChIKey of (1R,2S,5S,7R,8R,9R,11R,13R,14S,15R)-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-N'-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?

The InChIKey is HBKYKAPZFIUHPP-OEKUEMPUSA-N. The full InChI is InChI=1S/C33H54FN3O10/c1-12-21-33(8)24(23(28(35)36-42)29(40)47-33)18(4)25(38)16(2)15-31(6,43-11)27(19(5)26(39)32(7,34)30(41)45-21)46-22-14-20(37(9)10)13-17(3)44-22/h16-24,27,42H,12-15H2,1-11H3,(H2,35,36)/t16-,17-,18-,19+,20+,21+,22?,23-,24+,27-,31-,32+,33+/m1/s1.

What are the key properties of (1R,2S,5S,7R,8R,9R,11R,13R,14S,15R)-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-N'-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?

(1R,2S,5S,7R,8R,9R,11R,13R,14S,15R)-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-N'-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide has a molecular weight of 671.80 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S,7R,8R,9R,11R,13R,14S,15R)-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-N'-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide is sourced from PubChem (CID 130242500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).