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

C39H55FN4O13 — CID 155524345

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

(1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-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-12-[3-(6-nitro-3-pyridinyl)prop-2-ynoxyimino]-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione (PubChem CID 155524345) has the molecular formula C39H55FN4O13 and a molecular weight of 806.88 g/mol. Its IUPAC name is (1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-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-12-[3-(6-nitro-3-pyridinyl)prop-2-ynoxyimino]-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)-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-12-[3-(6-nitro-3-pyridinyl)prop-2-ynoxyimino]-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione
• PubChem CID: 155524345
• Molecular Formula: C39H55FN4O13
• Molecular Weight: 806.88 g/mol
• Exact Mass: 806.37
• IUPAC Name: (1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-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-12-[3-(6-nitro-3-pyridinyl)prop-2-ynoxyimino]-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#Cc2ccc([N+](=O)[O-])nc2)[C@H](C)[C@H]2OC(=O)O[C@@]21C
• InChI: InChI=1S/C39H55FN4O13/c1-12-27-39(8)33(56-36(48)57-39)23(4)29(42-52-17-13-14-25-15-16-28(41-20-25)44(49)50)21(2)19-37(6,51-11)32(24(5)31(46)38(7,40)35(47)54-27)55-34-30(45)26(43(9)10)18-22(3)53-34/h15-16,20-24,26-27,30,32-34,45H,12,17-19H2,1-11H3/b42-29+/t21-,22-,23+,24+,26+,27-,30-,32-,33-,34+,37-,38+,39-/m1/s1
• InChIKey: QMYPDNKRRVBCSY-YPLFXCNISA-N
• XLogP: 4.16
• TPSA: 207.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.88
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-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-12-[3-(6-nitro-3-pyridinyl)prop-2-ynoxyimino]-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)-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-12-[3-(6-nitro-3-pyridinyl)prop-2-ynoxyimino]-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione (CID 155524345) is (1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-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-12-[3-(6-nitro-3-pyridinyl)prop-2-ynoxyimino]-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)-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-12-[3-(6-nitro-3-pyridinyl)prop-2-ynoxyimino]-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)-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-12-[3-(6-nitro-3-pyridinyl)prop-2-ynoxyimino]-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#Cc2ccc([N+](=O)[O-])nc2)[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)-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-12-[3-(6-nitro-3-pyridinyl)prop-2-ynoxyimino]-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione?

The InChIKey is QMYPDNKRRVBCSY-YPLFXCNISA-N. The full InChI is InChI=1S/C39H55FN4O13/c1-12-27-39(8)33(56-36(48)57-39)23(4)29(42-52-17-13-14-25-15-16-28(41-20-25)44(49)50)21(2)19-37(6,51-11)32(24(5)31(46)38(7,40)35(47)54-27)55-34-30(45)26(43(9)10)18-22(3)53-34/h15-16,20-24,26-27,30,32-34,45H,12,17-19H2,1-11H3/b42-29+/t21-,22-,23+,24+,26+,27-,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)-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-12-[3-(6-nitro-3-pyridinyl)prop-2-ynoxyimino]-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione?

(1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-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-12-[3-(6-nitro-3-pyridinyl)prop-2-ynoxyimino]-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione has a molecular weight of 806.88 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-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-12-[3-(6-nitro-3-pyridinyl)prop-2-ynoxyimino]-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione is sourced from PubChem (CID 155524345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).