(1R,2R,3R,6R,7S,8S,9R,12R,15R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12,15-hexamethyl-4,16-dioxa-14-azabicyclo[11.2.1]hexadecan-5-one

C36H66N2O11 — CID 163628678

About (1R,2R,3R,6R,7S,8S,9R,12R,15R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12,15-hexamethyl-4,16-dioxa-14-azabicyclo[11.2.1]hexadecan-5-one

(1R,2R,3R,6R,7S,8S,9R,12R,15R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12,15-hexamethyl-4,16-dioxa-14-azabicyclo[11.2.1]hexadecan-5-one (PubChem CID 163628678) has the molecular formula C36H66N2O11 and a molecular weight of 702.93 g/mol. Its IUPAC name is (1R,2R,3R,6R,7S,8S,9R,12R,15R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12,15-hexamethyl-4,16-dioxa-14-azabicyclo[11.2.1]hexadecan-5-one.

Molecular Properties

• Compound Name: (1R,2R,3R,6R,7S,8S,9R,12R,15R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12,15-hexamethyl-4,16-dioxa-14-azabicyclo[11.2.1]hexadecan-5-one
• PubChem CID: 163628678
• Molecular Formula: C36H66N2O11
• Molecular Weight: 702.93 g/mol
• Exact Mass: 702.47
• IUPAC Name: (1R,2R,3R,6R,7S,8S,9R,12R,15R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12,15-hexamethyl-4,16-dioxa-14-azabicyclo[11.2.1]hexadecan-5-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@H](C)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C(C)(O)C[C@@H](C)C2N[C@H](C)[C@@H](O2)[C@]1(C)O
• InChI: InChI=1S/C36H66N2O11/c1-13-25-36(10,43)31-22(7)37-32(48-31)18(3)16-35(9,42)30(49-34-28(40)24(38(11)12)15-19(4)44-34)20(5)29(21(6)33(41)46-25)47-26-14-17(2)27(39)23(8)45-26/h17-32,34,37,39-40,42-43H,13-16H2,1-12H3/t17-,18+,19+,20-,21+,22+,23-,24-,25+,26-,27+,28+,29-,30+,31+,32?,34-,35?,36+/m0/s1
• InChIKey: HUENEXJEUYFPQY-FGZJTQCXSA-N
• XLogP: 2.15
• TPSA: 168.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.93
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,6R,7S,8S,9R,12R,15R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12,15-hexamethyl-4,16-dioxa-14-azabicyclo[11.2.1]hexadecan-5-one?

The IUPAC name of (1R,2R,3R,6R,7S,8S,9R,12R,15R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12,15-hexamethyl-4,16-dioxa-14-azabicyclo[11.2.1]hexadecan-5-one (CID 163628678) is (1R,2R,3R,6R,7S,8S,9R,12R,15R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12,15-hexamethyl-4,16-dioxa-14-azabicyclo[11.2.1]hexadecan-5-one.

What is the SMILES notation for (1R,2R,3R,6R,7S,8S,9R,12R,15R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12,15-hexamethyl-4,16-dioxa-14-azabicyclo[11.2.1]hexadecan-5-one?

The canonical SMILES for (1R,2R,3R,6R,7S,8S,9R,12R,15R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12,15-hexamethyl-4,16-dioxa-14-azabicyclo[11.2.1]hexadecan-5-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@H](C)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C(C)(O)C[C@@H](C)C2N[C@H](C)[C@@H](O2)[C@]1(C)O.

What is the InChIKey of (1R,2R,3R,6R,7S,8S,9R,12R,15R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12,15-hexamethyl-4,16-dioxa-14-azabicyclo[11.2.1]hexadecan-5-one?

The InChIKey is HUENEXJEUYFPQY-FGZJTQCXSA-N. The full InChI is InChI=1S/C36H66N2O11/c1-13-25-36(10,43)31-22(7)37-32(48-31)18(3)16-35(9,42)30(49-34-28(40)24(38(11)12)15-19(4)44-34)20(5)29(21(6)33(41)46-25)47-26-14-17(2)27(39)23(8)45-26/h17-32,34,37,39-40,42-43H,13-16H2,1-12H3/t17-,18+,19+,20-,21+,22+,23-,24-,25+,26-,27+,28+,29-,30+,31+,32?,34-,35?,36+/m0/s1.

What are the key properties of (1R,2R,3R,6R,7S,8S,9R,12R,15R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12,15-hexamethyl-4,16-dioxa-14-azabicyclo[11.2.1]hexadecan-5-one?

(1R,2R,3R,6R,7S,8S,9R,12R,15R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12,15-hexamethyl-4,16-dioxa-14-azabicyclo[11.2.1]hexadecan-5-one has a molecular weight of 702.93 g/mol, XLogP of 2.15, 6 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3R,6R,7S,8S,9R,12R,15R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12,15-hexamethyl-4,16-dioxa-14-azabicyclo[11.2.1]hexadecan-5-one is sourced from PubChem (CID 163628678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).