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

C41H59FN6O12 — CID 59053673

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

(1S,2S,5S,7R,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-[(3-pyrimidin-2-yl-1,2-oxazol-5-yl)methoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide (PubChem CID 59053673) has the molecular formula C41H59FN6O12 and a molecular weight of 846.95 g/mol. Its IUPAC name is (1S,2S,5S,7R,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-[(3-pyrimidin-2-yl-1,2-oxazol-5-yl)methoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide.

Molecular Properties

• Compound Name: (1S,2S,5S,7R,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-[(3-pyrimidin-2-yl-1,2-oxazol-5-yl)methoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
• PubChem CID: 59053673
• Molecular Formula: C41H59FN6O12
• Molecular Weight: 846.95 g/mol
• Exact Mass: 846.42
• IUPAC Name: (1S,2S,5S,7R,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-[(3-pyrimidin-2-yl-1,2-oxazol-5-yl)methoxy]-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](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)[C@H]2[C@H](/C(N)=N/OCc3cc(-c4ncccn4)no3)C(=O)O[C@@]21C
• InChI: InChI=1S/C41H59FN6O12/c1-12-27-41(8)29(28(36(52)59-41)34(43)47-55-19-24-17-25(46-60-24)35-44-14-13-15-45-35)22(4)30(49)20(2)18-39(6,54-11)33(23(5)32(51)40(7,42)38(53)57-27)58-37-31(50)26(48(9)10)16-21(3)56-37/h13-15,17,20-23,26-29,31,33,37,50H,12,16,18-19H2,1-11H3,(H2,43,47)/t20-,21-,22-,23+,26+,27+,28-,29+,31-,33-,37?,39-,40+,41-/m1/s1
• InChIKey: JNLRFBBCSUTGAN-UFHJZARWSA-N
• XLogP: 3.18
• TPSA: 237.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.95
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1S,2S,5S,7R,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-[(3-pyrimidin-2-yl-1,2-oxazol-5-yl)methoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide (CID 59053673) is (1S,2S,5S,7R,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-[(3-pyrimidin-2-yl-1,2-oxazol-5-yl)methoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide.

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

The canonical SMILES for (1S,2S,5S,7R,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-[(3-pyrimidin-2-yl-1,2-oxazol-5-yl)methoxy]-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](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)[C@H]2[C@H](/C(N)=N/OCc3cc(-c4ncccn4)no3)C(=O)O[C@@]21C.

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

The InChIKey is JNLRFBBCSUTGAN-UFHJZARWSA-N. The full InChI is InChI=1S/C41H59FN6O12/c1-12-27-41(8)29(28(36(52)59-41)34(43)47-55-19-24-17-25(46-60-24)35-44-14-13-15-45-35)22(4)30(49)20(2)18-39(6,54-11)33(23(5)32(51)40(7,42)38(53)57-27)58-37-31(50)26(48(9)10)16-21(3)56-37/h13-15,17,20-23,26-29,31,33,37,50H,12,16,18-19H2,1-11H3,(H2,43,47)/t20-,21-,22-,23+,26+,27+,28-,29+,31-,33-,37?,39-,40+,41-/m1/s1.

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

(1S,2S,5S,7R,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-[(3-pyrimidin-2-yl-1,2-oxazol-5-yl)methoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide has a molecular weight of 846.95 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5S,7R,8R,9R,11R,13R,14S,15R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-[(3-pyrimidin-2-yl-1,2-oxazol-5-yl)methoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide is sourced from PubChem (CID 59053673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).