(3R,6R,8R,9R,10S,11S,12R)-2-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-11-[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one

C37H70N2O12 — CID 58816756

About (3R,6R,8R,9R,10S,11S,12R)-2-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-11-[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one

(3R,6R,8R,9R,10S,11S,12R)-2-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-11-[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one (PubChem CID 58816756) has the molecular formula C37H70N2O12 and a molecular weight of 734.97 g/mol. Its IUPAC name is (3R,6R,8R,9R,10S,11S,12R)-2-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-11-[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one.

Molecular Properties

• Compound Name: (3R,6R,8R,9R,10S,11S,12R)-2-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-11-[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one
• PubChem CID: 58816756
• Molecular Formula: C37H70N2O12
• Molecular Weight: 734.97 g/mol
• Exact Mass: 734.49
• IUPAC Name: (3R,6R,8R,9R,10S,11S,12R)-2-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-11-[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one
• SMILES: CC[C@@H](O)[C@@](C)(O)C1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@](C)(OC)[C@@H](O)C(C)O2)[C@H](C)[C@@H](O[C@@H]2OC(C)C[C@H](N(C)C)C2O)[C@](C)(O)C[C@@H](C)CN[C@@H]1C
• InChI: InChI=1S/C37H70N2O12/c1-14-26(40)37(10,45)32-23(6)38-18-19(2)16-35(8,44)31(51-34-28(41)25(39(11)12)15-20(3)47-34)21(4)29(22(5)33(43)50-32)49-27-17-36(9,46-13)30(42)24(7)48-27/h19-32,34,38,40-42,44-45H,14-18H2,1-13H3/t19-,20?,21+,22-,23-,24?,25+,26-,27+,28?,29+,30+,31-,32?,34+,35-,36+,37-/m1/s1
• InChIKey: HELDJLJXQYLEKB-BYQXKTCRSA-N
• XLogP: 1.56
• TPSA: 188.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.97
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3R,6R,8R,9R,10S,11S,12R)-2-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-11-[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one?

The IUPAC name of (3R,6R,8R,9R,10S,11S,12R)-2-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-11-[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one (CID 58816756) is (3R,6R,8R,9R,10S,11S,12R)-2-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-11-[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one.

What is the SMILES notation for (3R,6R,8R,9R,10S,11S,12R)-2-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-11-[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one?

The canonical SMILES for (3R,6R,8R,9R,10S,11S,12R)-2-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-11-[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one is CC[C@@H](O)[C@@](C)(O)C1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@](C)(OC)[C@@H](O)C(C)O2)[C@H](C)[C@@H](O[C@@H]2OC(C)C[C@H](N(C)C)C2O)[C@](C)(O)C[C@@H](C)CN[C@@H]1C.

What is the InChIKey of (3R,6R,8R,9R,10S,11S,12R)-2-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-11-[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one?

The InChIKey is HELDJLJXQYLEKB-BYQXKTCRSA-N. The full InChI is InChI=1S/C37H70N2O12/c1-14-26(40)37(10,45)32-23(6)38-18-19(2)16-35(8,44)31(51-34-28(41)25(39(11)12)15-20(3)47-34)21(4)29(22(5)33(43)50-32)49-27-17-36(9,46-13)30(42)24(7)48-27/h19-32,34,38,40-42,44-45H,14-18H2,1-13H3/t19-,20?,21+,22-,23-,24?,25+,26-,27+,28?,29+,30+,31-,32?,34+,35-,36+,37-/m1/s1.

What are the key properties of (3R,6R,8R,9R,10S,11S,12R)-2-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-11-[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one?

(3R,6R,8R,9R,10S,11S,12R)-2-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-11-[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one has a molecular weight of 734.97 g/mol, XLogP of 1.56, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,8R,9R,10S,11S,12R)-2-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-11-[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one is sourced from PubChem (CID 58816756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).