(1R,2R,5R,6S,7S,8R,9S,11R,12S,13R,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15-dioxabicyclo[10.2.1]pentadecan-4-one

C37H68N2O11 — CID 10439832

About (1R,2R,5R,6S,7S,8R,9S,11R,12S,13R,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15-dioxabicyclo[10.2.1]pentadecan-4-one

(1R,2R,5R,6S,7S,8R,9S,11R,12S,13R,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15-dioxabicyclo[10.2.1]pentadecan-4-one (PubChem CID 10439832) has the molecular formula C37H68N2O11 and a molecular weight of 716.95 g/mol. Its IUPAC name is (1R,2R,5R,6S,7S,8R,9S,11R,12S,13R,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15-dioxabicyclo[10.2.1]pentadecan-4-one.

Molecular Properties

• Compound Name: (1R,2R,5R,6S,7S,8R,9S,11R,12S,13R,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15-dioxabicyclo[10.2.1]pentadecan-4-one
• PubChem CID: 10439832
• Molecular Formula: C37H68N2O11
• Molecular Weight: 716.95 g/mol
• Exact Mass: 716.48
• IUPAC Name: (1R,2R,5R,6S,7S,8R,9S,11R,12S,13R,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15-dioxabicyclo[10.2.1]pentadecan-4-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[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)[C@@H]2O[C@]1(C)[C@@H](N)[C@H]2C
• InChI: InChI=1S/C37H68N2O11/c1-14-25-37(10)30(38)20(4)28(50-37)18(2)16-35(8,43)32(49-34-27(40)24(39(11)12)15-19(3)45-34)21(5)29(22(6)33(42)47-25)48-26-17-36(9,44-13)31(41)23(7)46-26/h18-32,34,40-41,43H,14-17,38H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,27-,28+,29+,30+,31+,32-,34+,35+,36-,37+/m1/s1
• InChIKey: VNYVCKUQXRYMMO-WNBGFGKISA-N
• XLogP: 2.59
• TPSA: 171.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.95
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6S,7S,8R,9S,11R,12S,13R,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15-dioxabicyclo[10.2.1]pentadecan-4-one?

The IUPAC name of (1R,2R,5R,6S,7S,8R,9S,11R,12S,13R,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15-dioxabicyclo[10.2.1]pentadecan-4-one (CID 10439832) is (1R,2R,5R,6S,7S,8R,9S,11R,12S,13R,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15-dioxabicyclo[10.2.1]pentadecan-4-one.

What is the SMILES notation for (1R,2R,5R,6S,7S,8R,9S,11R,12S,13R,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15-dioxabicyclo[10.2.1]pentadecan-4-one?

The canonical SMILES for (1R,2R,5R,6S,7S,8R,9S,11R,12S,13R,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15-dioxabicyclo[10.2.1]pentadecan-4-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[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)[C@@H]2O[C@]1(C)[C@@H](N)[C@H]2C.

What is the InChIKey of (1R,2R,5R,6S,7S,8R,9S,11R,12S,13R,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15-dioxabicyclo[10.2.1]pentadecan-4-one?

The InChIKey is VNYVCKUQXRYMMO-WNBGFGKISA-N. The full InChI is InChI=1S/C37H68N2O11/c1-14-25-37(10)30(38)20(4)28(50-37)18(2)16-35(8,43)32(49-34-27(40)24(39(11)12)15-19(3)45-34)21(5)29(22(6)33(42)47-25)48-26-17-36(9,44-13)31(41)23(7)46-26/h18-32,34,40-41,43H,14-17,38H2,1-13H3/t18-,19-,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 (1R,2R,5R,6S,7S,8R,9S,11R,12S,13R,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15-dioxabicyclo[10.2.1]pentadecan-4-one?

(1R,2R,5R,6S,7S,8R,9S,11R,12S,13R,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15-dioxabicyclo[10.2.1]pentadecan-4-one has a molecular weight of 716.95 g/mol, XLogP of 2.59, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5R,6S,7S,8R,9S,11R,12S,13R,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15-dioxabicyclo[10.2.1]pentadecan-4-one is sourced from PubChem (CID 10439832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).