(1R,2R,5R,6S,7R,8S,9E,10R,12S,19R)-19-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-9-hydroxyimino-2,6,8,10,12-pentamethyl-4,13,17-trioxabicyclo[10.5.2]nonadecane-3,15-dione

C31H54N2O11 — CID 11671795

About (1R,2R,5R,6S,7R,8S,9E,10R,12S,19R)-19-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-9-hydroxyimino-2,6,8,10,12-pentamethyl-4,13,17-trioxabicyclo[10.5.2]nonadecane-3,15-dione

(1R,2R,5R,6S,7R,8S,9E,10R,12S,19R)-19-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-9-hydroxyimino-2,6,8,10,12-pentamethyl-4,13,17-trioxabicyclo[10.5.2]nonadecane-3,15-dione (PubChem CID 11671795) has the molecular formula C31H54N2O11 and a molecular weight of 630.78 g/mol. Its IUPAC name is (1R,2R,5R,6S,7R,8S,9E,10R,12S,19R)-19-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-9-hydroxyimino-2,6,8,10,12-pentamethyl-4,13,17-trioxabicyclo[10.5.2]nonadecane-3,15-dione.

Molecular Properties

• Compound Name: (1R,2R,5R,6S,7R,8S,9E,10R,12S,19R)-19-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-9-hydroxyimino-2,6,8,10,12-pentamethyl-4,13,17-trioxabicyclo[10.5.2]nonadecane-3,15-dione
• PubChem CID: 11671795
• Molecular Formula: C31H54N2O11
• Molecular Weight: 630.78 g/mol
• Exact Mass: 630.37
• IUPAC Name: (1R,2R,5R,6S,7R,8S,9E,10R,12S,19R)-19-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-9-hydroxyimino-2,6,8,10,12-pentamethyl-4,13,17-trioxabicyclo[10.5.2]nonadecane-3,15-dione
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@H]2C[C@@H](OC3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@]1(C)O)OCC(=O)CO2
• InChI: InChI=1S/C31H54N2O11/c1-10-23-31(7,38)27(36)19(5)25(32-39)16(2)13-30(6)24(44-29-26(35)21(33(8)9)11-17(3)42-29)12-22(18(4)28(37)43-23)40-14-20(34)15-41-30/h16-19,21-24,26-27,29,35-36,38-39H,10-15H2,1-9H3/b32-25+/t16-,17-,18-,19+,21+,22-,23-,24-,26-,27-,29?,30+,31-/m1/s1
• InChIKey: QEIMQIKSVNTGIC-YYQKRVKUSA-N
• XLogP: 1.51
• TPSA: 176.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.78
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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,6S,7R,8S,9E,10R,12S,19R)-19-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-9-hydroxyimino-2,6,8,10,12-pentamethyl-4,13,17-trioxabicyclo[10.5.2]nonadecane-3,15-dione?

The IUPAC name of (1R,2R,5R,6S,7R,8S,9E,10R,12S,19R)-19-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-9-hydroxyimino-2,6,8,10,12-pentamethyl-4,13,17-trioxabicyclo[10.5.2]nonadecane-3,15-dione (CID 11671795) is (1R,2R,5R,6S,7R,8S,9E,10R,12S,19R)-19-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-9-hydroxyimino-2,6,8,10,12-pentamethyl-4,13,17-trioxabicyclo[10.5.2]nonadecane-3,15-dione.

What is the SMILES notation for (1R,2R,5R,6S,7R,8S,9E,10R,12S,19R)-19-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-9-hydroxyimino-2,6,8,10,12-pentamethyl-4,13,17-trioxabicyclo[10.5.2]nonadecane-3,15-dione?

The canonical SMILES for (1R,2R,5R,6S,7R,8S,9E,10R,12S,19R)-19-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-9-hydroxyimino-2,6,8,10,12-pentamethyl-4,13,17-trioxabicyclo[10.5.2]nonadecane-3,15-dione is CC[C@H]1OC(=O)[C@H](C)[C@H]2C[C@@H](OC3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@]1(C)O)OCC(=O)CO2.

What is the InChIKey of (1R,2R,5R,6S,7R,8S,9E,10R,12S,19R)-19-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-9-hydroxyimino-2,6,8,10,12-pentamethyl-4,13,17-trioxabicyclo[10.5.2]nonadecane-3,15-dione?

The InChIKey is QEIMQIKSVNTGIC-YYQKRVKUSA-N. The full InChI is InChI=1S/C31H54N2O11/c1-10-23-31(7,38)27(36)19(5)25(32-39)16(2)13-30(6)24(44-29-26(35)21(33(8)9)11-17(3)42-29)12-22(18(4)28(37)43-23)40-14-20(34)15-41-30/h16-19,21-24,26-27,29,35-36,38-39H,10-15H2,1-9H3/b32-25+/t16-,17-,18-,19+,21+,22-,23-,24-,26-,27-,29?,30+,31-/m1/s1.

What are the key properties of (1R,2R,5R,6S,7R,8S,9E,10R,12S,19R)-19-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-9-hydroxyimino-2,6,8,10,12-pentamethyl-4,13,17-trioxabicyclo[10.5.2]nonadecane-3,15-dione?

(1R,2R,5R,6S,7R,8S,9E,10R,12S,19R)-19-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-9-hydroxyimino-2,6,8,10,12-pentamethyl-4,13,17-trioxabicyclo[10.5.2]nonadecane-3,15-dione has a molecular weight of 630.78 g/mol, XLogP of 1.51, 4 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5R,6S,7R,8S,9E,10R,12S,19R)-19-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-9-hydroxyimino-2,6,8,10,12-pentamethyl-4,13,17-trioxabicyclo[10.5.2]nonadecane-3,15-dione is sourced from PubChem (CID 11671795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).