(1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-8-[(2S,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-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione

C39H57FN4O11 — CID 155513556

About (1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-8-[(2S,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-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione

(1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-8-[(2S,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-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione (PubChem CID 155513556) has the molecular formula C39H57FN4O11 and a molecular weight of 776.90 g/mol. Its IUPAC name is (1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-8-[(2S,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-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione.

Molecular Properties

• Compound Name: (1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-8-[(2S,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-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione
• PubChem CID: 155513556
• Molecular Formula: C39H57FN4O11
• Molecular Weight: 776.90 g/mol
• Exact Mass: 776.40
• IUPAC Name: (1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-8-[(2S,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-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione
• SMILES: CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2cncc(N)c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C
• InChI: InChI=1S/C39H57FN4O11/c1-12-28-39(8)33(54-36(48)55-39)23(4)29(43-50-15-13-14-25-17-26(41)20-42-19-25)21(2)18-37(6,49-11)32(24(5)31(46)38(7,40)35(47)52-28)53-34-30(45)27(44(9)10)16-22(3)51-34/h17,19-24,27-28,30,32-34,45H,12,15-16,18,41H2,1-11H3/b43-29+/t21-,22-,23+,24+,27+,28-,30-,32-,33-,34+,37-,38+,39-/m1/s1
• InChIKey: SFYWBHHRNZZKPR-COVLPQETSA-N
• XLogP: 3.83
• TPSA: 190.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.90
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-8-[(2S,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-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione?

The IUPAC name of (1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-8-[(2S,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-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione (CID 155513556) is (1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-8-[(2S,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-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione.

What is the SMILES notation for (1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-8-[(2S,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-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione?

The canonical SMILES for (1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-8-[(2S,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-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione is CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2cncc(N)c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C.

What is the InChIKey of (1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-8-[(2S,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-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione?

The InChIKey is SFYWBHHRNZZKPR-COVLPQETSA-N. The full InChI is InChI=1S/C39H57FN4O11/c1-12-28-39(8)33(54-36(48)55-39)23(4)29(43-50-15-13-14-25-17-26(41)20-42-19-25)21(2)18-37(6,49-11)32(24(5)31(46)38(7,40)35(47)52-28)53-34-30(45)27(44(9)10)16-22(3)51-34/h17,19-24,27-28,30,32-34,45H,12,15-16,18,41H2,1-11H3/b43-29+/t21-,22-,23+,24+,27+,28-,30-,32-,33-,34+,37-,38+,39-/m1/s1.

What are the key properties of (1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-8-[(2S,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-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione?

(1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-8-[(2S,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-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione has a molecular weight of 776.90 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-8-[(2S,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-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione is sourced from PubChem (CID 155513556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).