(1R,2S,4S,6S,7R,8S,9S,10R,11S,13R,14R)-13-ethyl-7-[(2S)-4-(ethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-12,15,16-trioxatricyclo[9.3.1.13,6]hexadecane-11,14-diol

C37H67NO12 — CID 157220547

About (1R,2S,4S,6S,7R,8S,9S,10R,11S,13R,14R)-13-ethyl-7-[(2S)-4-(ethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-12,15,16-trioxatricyclo[9.3.1.13,6]hexadecane-11,14-diol

(1R,2S,4S,6S,7R,8S,9S,10R,11S,13R,14R)-13-ethyl-7-[(2S)-4-(ethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-12,15,16-trioxatricyclo[9.3.1.13,6]hexadecane-11,14-diol (PubChem CID 157220547) has the molecular formula C37H67NO12 and a molecular weight of 717.94 g/mol. Its IUPAC name is (1R,2S,4S,6S,7R,8S,9S,10R,11S,13R,14R)-13-ethyl-7-[(2S)-4-(ethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-12,15,16-trioxatricyclo[9.3.1.13,6]hexadecane-11,14-diol.

Molecular Properties

• Compound Name: (1R,2S,4S,6S,7R,8S,9S,10R,11S,13R,14R)-13-ethyl-7-[(2S)-4-(ethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-12,15,16-trioxatricyclo[9.3.1.13,6]hexadecane-11,14-diol
• PubChem CID: 157220547
• Molecular Formula: C37H67NO12
• Molecular Weight: 717.94 g/mol
• Exact Mass: 717.47
• IUPAC Name: (1R,2S,4S,6S,7R,8S,9S,10R,11S,13R,14R)-13-ethyl-7-[(2S)-4-(ethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-12,15,16-trioxatricyclo[9.3.1.13,6]hexadecane-11,14-diol
• SMILES: CCNC1CC(C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3CC(C)(OC)[C@@H](O)C(C)O3)[C@@H](C)[C@@]3(O)O[C@H]([C@@H](C)C4O[C@@]2(C)C[C@@H]4C)[C@](C)(O)[C@@H](CC)O3)C1O
• InChI: InChI=1S/C37H67NO12/c1-13-25-36(11,41)32-20(5)28-18(3)16-35(10,49-28)31(47-33-27(39)24(38-14-2)15-19(4)44-33)21(6)29(22(7)37(42,48-25)50-32)46-26-17-34(9,43-12)30(40)23(8)45-26/h18-33,38-42H,13-17H2,1-12H3/t18-,19?,20-,21-,22+,23?,24?,25+,26-,27?,28?,29-,30-,31+,32+,33-,34?,35-,36+,37-/m0/s1
• InChIKey: ASXZXOZFVZHHDE-JYWTUFGNSA-N
• XLogP: 2.83
• TPSA: 166.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.94
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,6S,7R,8S,9S,10R,11S,13R,14R)-13-ethyl-7-[(2S)-4-(ethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-12,15,16-trioxatricyclo[9.3.1.13,6]hexadecane-11,14-diol?

The IUPAC name of (1R,2S,4S,6S,7R,8S,9S,10R,11S,13R,14R)-13-ethyl-7-[(2S)-4-(ethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-12,15,16-trioxatricyclo[9.3.1.13,6]hexadecane-11,14-diol (CID 157220547) is (1R,2S,4S,6S,7R,8S,9S,10R,11S,13R,14R)-13-ethyl-7-[(2S)-4-(ethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-12,15,16-trioxatricyclo[9.3.1.13,6]hexadecane-11,14-diol.

What is the SMILES notation for (1R,2S,4S,6S,7R,8S,9S,10R,11S,13R,14R)-13-ethyl-7-[(2S)-4-(ethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-12,15,16-trioxatricyclo[9.3.1.13,6]hexadecane-11,14-diol?

The canonical SMILES for (1R,2S,4S,6S,7R,8S,9S,10R,11S,13R,14R)-13-ethyl-7-[(2S)-4-(ethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-12,15,16-trioxatricyclo[9.3.1.13,6]hexadecane-11,14-diol is CCNC1CC(C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3CC(C)(OC)[C@@H](O)C(C)O3)[C@@H](C)[C@@]3(O)O[C@H]([C@@H](C)C4O[C@@]2(C)C[C@@H]4C)[C@](C)(O)[C@@H](CC)O3)C1O.

What is the InChIKey of (1R,2S,4S,6S,7R,8S,9S,10R,11S,13R,14R)-13-ethyl-7-[(2S)-4-(ethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-12,15,16-trioxatricyclo[9.3.1.13,6]hexadecane-11,14-diol?

The InChIKey is ASXZXOZFVZHHDE-JYWTUFGNSA-N. The full InChI is InChI=1S/C37H67NO12/c1-13-25-36(11,41)32-20(5)28-18(3)16-35(10,49-28)31(47-33-27(39)24(38-14-2)15-19(4)44-33)21(6)29(22(7)37(42,48-25)50-32)46-26-17-34(9,43-12)30(40)23(8)45-26/h18-33,38-42H,13-17H2,1-12H3/t18-,19?,20-,21-,22+,23?,24?,25+,26-,27?,28?,29-,30-,31+,32+,33-,34?,35-,36+,37-/m0/s1.

What are the key properties of (1R,2S,4S,6S,7R,8S,9S,10R,11S,13R,14R)-13-ethyl-7-[(2S)-4-(ethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-12,15,16-trioxatricyclo[9.3.1.13,6]hexadecane-11,14-diol?

(1R,2S,4S,6S,7R,8S,9S,10R,11S,13R,14R)-13-ethyl-7-[(2S)-4-(ethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-12,15,16-trioxatricyclo[9.3.1.13,6]hexadecane-11,14-diol has a molecular weight of 717.94 g/mol, XLogP of 2.83, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4S,6S,7R,8S,9S,10R,11S,13R,14R)-13-ethyl-7-[(2S)-4-(ethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-12,15,16-trioxatricyclo[9.3.1.13,6]hexadecane-11,14-diol is sourced from PubChem (CID 157220547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).