(3S,4S,5S,8R,9R,11S,14S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3-hydroxy-9-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15,16-trioxatricyclo[10.2.1.11,4]hexadecan-7-one

C37H65NO12 — CID 23327620

About (3S,4S,5S,8R,9R,11S,14S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3-hydroxy-9-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15,16-trioxatricyclo[10.2.1.11,4]hexadecan-7-one

(3S,4S,5S,8R,9R,11S,14S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3-hydroxy-9-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15,16-trioxatricyclo[10.2.1.11,4]hexadecan-7-one (PubChem CID 23327620) has the molecular formula C37H65NO12 and a molecular weight of 715.92 g/mol. Its IUPAC name is (3S,4S,5S,8R,9R,11S,14S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3-hydroxy-9-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15,16-trioxatricyclo[10.2.1.11,4]hexadecan-7-one.

Molecular Properties

• Compound Name: (3S,4S,5S,8R,9R,11S,14S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3-hydroxy-9-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15,16-trioxatricyclo[10.2.1.11,4]hexadecan-7-one
• PubChem CID: 23327620
• Molecular Formula: C37H65NO12
• Molecular Weight: 715.92 g/mol
• Exact Mass: 715.45
• IUPAC Name: (3S,4S,5S,8R,9R,11S,14S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3-hydroxy-9-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15,16-trioxatricyclo[10.2.1.11,4]hexadecan-7-one
• SMILES: CC[C@@H]1OC(=O)[C@H](C)[C@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C2(C)CC(C)C3(O2)O[C@@]1(C)[C@@H](O)C3C
• InChI: InChI=1S/C37H65NO12/c1-14-25-36(10)29(40)22(6)37(50-36)18(2)16-35(9,49-37)31(48-33-27(39)24(38(11)12)15-19(3)44-33)20(4)28(21(5)32(42)46-25)47-26-17-34(8,43-13)30(41)23(7)45-26/h18-31,33,39-41H,14-17H2,1-13H3/t18?,19-,20?,21-,22?,23+,24+,25+,26?,27-,28-,29+,30+,31+,33+,34-,35?,36-,37?/m1/s1
• InChIKey: YKAVHPRGGAUFDN-OWWATIQJSA-N
• XLogP: 2.99
• TPSA: 154.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.92
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,8R,9R,11S,14S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3-hydroxy-9-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15,16-trioxatricyclo[10.2.1.11,4]hexadecan-7-one?

The IUPAC name of (3S,4S,5S,8R,9R,11S,14S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3-hydroxy-9-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15,16-trioxatricyclo[10.2.1.11,4]hexadecan-7-one (CID 23327620) is (3S,4S,5S,8R,9R,11S,14S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3-hydroxy-9-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15,16-trioxatricyclo[10.2.1.11,4]hexadecan-7-one.

What is the SMILES notation for (3S,4S,5S,8R,9R,11S,14S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3-hydroxy-9-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15,16-trioxatricyclo[10.2.1.11,4]hexadecan-7-one?

The canonical SMILES for (3S,4S,5S,8R,9R,11S,14S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3-hydroxy-9-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15,16-trioxatricyclo[10.2.1.11,4]hexadecan-7-one is CC[C@@H]1OC(=O)[C@H](C)[C@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C2(C)CC(C)C3(O2)O[C@@]1(C)[C@@H](O)C3C.

What is the InChIKey of (3S,4S,5S,8R,9R,11S,14S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3-hydroxy-9-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15,16-trioxatricyclo[10.2.1.11,4]hexadecan-7-one?

The InChIKey is YKAVHPRGGAUFDN-OWWATIQJSA-N. The full InChI is InChI=1S/C37H65NO12/c1-14-25-36(10)29(40)22(6)37(50-36)18(2)16-35(9,49-37)31(48-33-27(39)24(38(11)12)15-19(3)44-33)20(4)28(21(5)32(42)46-25)47-26-17-34(8,43-13)30(41)23(7)45-26/h18-31,33,39-41H,14-17H2,1-13H3/t18?,19-,20?,21-,22?,23+,24+,25+,26?,27-,28-,29+,30+,31+,33+,34-,35?,36-,37?/m1/s1.

What are the key properties of (3S,4S,5S,8R,9R,11S,14S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3-hydroxy-9-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15,16-trioxatricyclo[10.2.1.11,4]hexadecan-7-one?

(3S,4S,5S,8R,9R,11S,14S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3-hydroxy-9-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15,16-trioxatricyclo[10.2.1.11,4]hexadecan-7-one has a molecular weight of 715.92 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5S,8R,9R,11S,14S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3-hydroxy-9-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15,16-trioxatricyclo[10.2.1.11,4]hexadecan-7-one is sourced from PubChem (CID 23327620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).