(1R,2R,3R,8R,9R,10R,13Z,16R,18R)-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,6,8,10,16,18-heptamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione

C42H64N4O12 — CID 91131404

About (1R,2R,3R,8R,9R,10R,13Z,16R,18R)-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,6,8,10,16,18-heptamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione

(1R,2R,3R,8R,9R,10R,13Z,16R,18R)-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,6,8,10,16,18-heptamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione (PubChem CID 91131404) has the molecular formula C42H64N4O12 and a molecular weight of 816.99 g/mol. Its IUPAC name is (1R,2R,3R,8R,9R,10R,13Z,16R,18R)-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,6,8,10,16,18-heptamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione.

Molecular Properties

• Compound Name: (1R,2R,3R,8R,9R,10R,13Z,16R,18R)-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,6,8,10,16,18-heptamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione
• PubChem CID: 91131404
• Molecular Formula: C42H64N4O12
• Molecular Weight: 816.99 g/mol
• Exact Mass: 816.45
• IUPAC Name: (1R,2R,3R,8R,9R,10R,13Z,16R,18R)-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,6,8,10,16,18-heptamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione
• SMILES: CC[C@H]1OC(=O)C(C)(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC)[C@@]2(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC/C(=N/OCc3ccc4oc(N)nc4c3)CO2)[C@]1(C)O
• InChI: InChI=1S/C42H64N4O12/c1-13-31-42(9,50)36-24(4)32(47)22(2)18-41(8,53-21-27(20-52-36)45-54-19-26-14-15-30-28(17-26)44-39(43)56-30)35(25(5)34(48)40(6,7)38(49)57-31)58-37-33(51-12)29(46(10)11)16-23(3)55-37/h14-15,17,22-25,29,31,33,35-37,50H,13,16,18-21H2,1-12H3,(H2,43,44)/b45-27-/t22-,23-,24+,25+,29+,31-,33-,35-,36-,37+,41-,42-/m1/s1
• InChIKey: XKNADXMKCJAQEI-BORFSOPTSA-N
• XLogP: 4.47
• TPSA: 203.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.99
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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,3R,8R,9R,10R,13Z,16R,18R)-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,6,8,10,16,18-heptamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione?

The IUPAC name of (1R,2R,3R,8R,9R,10R,13Z,16R,18R)-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,6,8,10,16,18-heptamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione (CID 91131404) is (1R,2R,3R,8R,9R,10R,13Z,16R,18R)-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,6,8,10,16,18-heptamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione.

What is the SMILES notation for (1R,2R,3R,8R,9R,10R,13Z,16R,18R)-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,6,8,10,16,18-heptamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione?

The canonical SMILES for (1R,2R,3R,8R,9R,10R,13Z,16R,18R)-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,6,8,10,16,18-heptamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione is CC[C@H]1OC(=O)C(C)(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC)[C@@]2(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC/C(=N/OCc3ccc4oc(N)nc4c3)CO2)[C@]1(C)O.

What is the InChIKey of (1R,2R,3R,8R,9R,10R,13Z,16R,18R)-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,6,8,10,16,18-heptamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione?

The InChIKey is XKNADXMKCJAQEI-BORFSOPTSA-N. The full InChI is InChI=1S/C42H64N4O12/c1-13-31-42(9,50)36-24(4)32(47)22(2)18-41(8,53-21-27(20-52-36)45-54-19-26-14-15-30-28(17-26)44-39(43)56-30)35(25(5)34(48)40(6,7)38(49)57-31)58-37-33(51-12)29(46(10)11)16-23(3)55-37/h14-15,17,22-25,29,31,33,35-37,50H,13,16,18-21H2,1-12H3,(H2,43,44)/b45-27-/t22-,23-,24+,25+,29+,31-,33-,35-,36-,37+,41-,42-/m1/s1.

What are the key properties of (1R,2R,3R,8R,9R,10R,13Z,16R,18R)-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,6,8,10,16,18-heptamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione?

(1R,2R,3R,8R,9R,10R,13Z,16R,18R)-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,6,8,10,16,18-heptamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione has a molecular weight of 816.99 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3R,8R,9R,10R,13Z,16R,18R)-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,6,8,10,16,18-heptamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione is sourced from PubChem (CID 91131404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).