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

C31H52N2O12 — CID 73353983

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

(1R,2R,5R,7R,8R,9S,11R,12E,13S,14R)-8-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxyimino-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione (PubChem CID 73353983) has the molecular formula C31H52N2O12 and a molecular weight of 644.76 g/mol. Its IUPAC name is (1R,2R,5R,7R,8R,9S,11R,12E,13S,14R)-8-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxyimino-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,5R,7R,8R,9S,11R,12E,13S,14R)-8-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxyimino-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione
• PubChem CID: 73353983
• Molecular Formula: C31H52N2O12
• Molecular Weight: 644.76 g/mol
• Exact Mass: 644.35
• IUPAC Name: (1R,2R,5R,7R,8R,9S,11R,12E,13S,14R)-8-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxyimino-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@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\O)[C@H](C)[C@H]2OC(=O)O[C@@]21C
• InChI: InChI=1S/C31H52N2O12/c1-12-19-31(8)26(44-29(38)45-31)15(3)20(32-39)14(2)13-30(7,40-11)25(16(4)22(34)17(5)27(37)42-19)43-28-24(36)21(33(9)10)23(35)18(6)41-28/h14-19,21,23-26,28,35-36,39H,12-13H2,1-11H3/b32-20+/t14-,15+,16+,17-,18-,19-,21+,23-,24-,25-,26-,28+,30+,31-/m1/s1
• InChIKey: AJWNYVKRSFPNMF-GPZKUSRCSA-N
• XLogP: 2.14
• TPSA: 182.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.76
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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,2R,5R,7R,8R,9S,11R,12E,13S,14R)-8-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxyimino-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,5R,7R,8R,9S,11R,12E,13S,14R)-8-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxyimino-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione (CID 73353983) is (1R,2R,5R,7R,8R,9S,11R,12E,13S,14R)-8-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxyimino-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,5R,7R,8R,9S,11R,12E,13S,14R)-8-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxyimino-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,5R,7R,8R,9S,11R,12E,13S,14R)-8-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxyimino-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@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\O)[C@H](C)[C@H]2OC(=O)O[C@@]21C.

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

The InChIKey is AJWNYVKRSFPNMF-GPZKUSRCSA-N. The full InChI is InChI=1S/C31H52N2O12/c1-12-19-31(8)26(44-29(38)45-31)15(3)20(32-39)14(2)13-30(7,40-11)25(16(4)22(34)17(5)27(37)42-19)43-28-24(36)21(33(9)10)23(35)18(6)41-28/h14-19,21,23-26,28,35-36,39H,12-13H2,1-11H3/b32-20+/t14-,15+,16+,17-,18-,19-,21+,23-,24-,25-,26-,28+,30+,31-/m1/s1.

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

(1R,2R,5R,7R,8R,9S,11R,12E,13S,14R)-8-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxyimino-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 644.76 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5R,7R,8R,9S,11R,12E,13S,14R)-8-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxyimino-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 73353983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).