(1R,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[(E)-3-pyrimidin-5-ylprop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione

C38H58N4O11 — CID 52942891

About (1R,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[(E)-3-pyrimidin-5-ylprop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione

(1R,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[(E)-3-pyrimidin-5-ylprop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione (PubChem CID 52942891) has the molecular formula C38H58N4O11 and a molecular weight of 746.90 g/mol. Its IUPAC name is (1R,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[(E)-3-pyrimidin-5-ylprop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione.

Molecular Properties

• Compound Name: (1R,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[(E)-3-pyrimidin-5-ylprop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione
• PubChem CID: 52942891
• Molecular Formula: C38H58N4O11
• Molecular Weight: 746.90 g/mol
• Exact Mass: 746.41
• IUPAC Name: (1R,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[(E)-3-pyrimidin-5-ylprop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)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\OC/C=C/c2cncnc2)[C@H](C)[C@@H]2OC(=O)O[C@]12C
• InChI: InChI=1S/C38H58N4O11/c1-12-28-38(8)33(52-36(46)53-38)23(4)29(41-48-15-13-14-26-18-39-20-40-19-26)21(2)17-37(7,47-11)32(24(5)30(43)25(6)34(45)50-28)51-35-31(44)27(42(9)10)16-22(3)49-35/h13-14,18-25,27-28,31-33,35,44H,12,15-17H2,1-11H3/b14-13+,41-29+/t21-,22-,23+,24+,25-,27+,28-,31-,32-,33+,35-,37-,38-/m1/s1
• InChIKey: HCQSAICLLLPNDM-OYBABQRXSA-N
• XLogP: 4.21
• TPSA: 177.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.90
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[(E)-3-pyrimidin-5-ylprop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione?

The IUPAC name of (1R,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[(E)-3-pyrimidin-5-ylprop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione (CID 52942891) is (1R,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[(E)-3-pyrimidin-5-ylprop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione.

What is the SMILES notation for (1R,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[(E)-3-pyrimidin-5-ylprop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione?

The canonical SMILES for (1R,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[(E)-3-pyrimidin-5-ylprop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione is CC[C@H]1OC(=O)[C@H](C)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\OC/C=C/c2cncnc2)[C@H](C)[C@@H]2OC(=O)O[C@]12C.

What is the InChIKey of (1R,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[(E)-3-pyrimidin-5-ylprop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione?

The InChIKey is HCQSAICLLLPNDM-OYBABQRXSA-N. The full InChI is InChI=1S/C38H58N4O11/c1-12-28-38(8)33(52-36(46)53-38)23(4)29(41-48-15-13-14-26-18-39-20-40-19-26)21(2)17-37(7,47-11)32(24(5)30(43)25(6)34(45)50-28)51-35-31(44)27(42(9)10)16-22(3)49-35/h13-14,18-25,27-28,31-33,35,44H,12,15-17H2,1-11H3/b14-13+,41-29+/t21-,22-,23+,24+,25-,27+,28-,31-,32-,33+,35-,37-,38-/m1/s1.

What are the key properties of (1R,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[(E)-3-pyrimidin-5-ylprop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione?

(1R,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[(E)-3-pyrimidin-5-ylprop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione has a molecular weight of 746.90 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[(E)-3-pyrimidin-5-ylprop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione is sourced from PubChem (CID 52942891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).