(1R,2R,3R,4R,5R,8R,9S,10S,11R,12R,14R)-5-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-hydroxyethyl(methyl)amino]-6-methyloxan-2-yl]oxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-15-oxa-6-azabicyclo[10.2.1]pentadecan-7-one

C38H70N2O11 — CID 73345211

About (1R,2R,3R,4R,5R,8R,9S,10S,11R,12R,14R)-5-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-hydroxyethyl(methyl)amino]-6-methyloxan-2-yl]oxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-15-oxa-6-azabicyclo[10.2.1]pentadecan-7-one

(1R,2R,3R,4R,5R,8R,9S,10S,11R,12R,14R)-5-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-hydroxyethyl(methyl)amino]-6-methyloxan-2-yl]oxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-15-oxa-6-azabicyclo[10.2.1]pentadecan-7-one (PubChem CID 73345211) has the molecular formula C38H70N2O11 and a molecular weight of 730.98 g/mol. Its IUPAC name is (1R,2R,3R,4R,5R,8R,9S,10S,11R,12R,14R)-5-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-hydroxyethyl(methyl)amino]-6-methyloxan-2-yl]oxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-15-oxa-6-azabicyclo[10.2.1]pentadecan-7-one.

Molecular Properties

• Compound Name: (1R,2R,3R,4R,5R,8R,9S,10S,11R,12R,14R)-5-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-hydroxyethyl(methyl)amino]-6-methyloxan-2-yl]oxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-15-oxa-6-azabicyclo[10.2.1]pentadecan-7-one
• PubChem CID: 73345211
• Molecular Formula: C38H70N2O11
• Molecular Weight: 730.98 g/mol
• Exact Mass: 730.50
• IUPAC Name: (1R,2R,3R,4R,5R,8R,9S,10S,11R,12R,14R)-5-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-hydroxyethyl(methyl)amino]-6-methyloxan-2-yl]oxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-15-oxa-6-azabicyclo[10.2.1]pentadecan-7-one
• SMILES: CC[C@H]1NC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCO)[C@H]2O)[C@@]2(C)C[C@@H](C)[C@@H](O2)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C38H70N2O11/c1-13-27-38(10,45)32(43)23(5)30-20(2)17-37(9,51-30)33(50-35-29(42)26(16-21(3)48-35)40(11)14-15-41)24(6)31(25(7)34(44)39-27)49-28-19-36(8,46-12)18-22(4)47-28/h20-33,35,41-43,45H,13-19H2,1-12H3,(H,39,44)/t20-,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32-,33-,35+,36+,37-,38-/m1/s1
• InChIKey: KKPWFKNRZXGICU-JAOGMZCJSA-N
• XLogP: 2.59
• TPSA: 168.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.98
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R,5R,8R,9S,10S,11R,12R,14R)-5-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-hydroxyethyl(methyl)amino]-6-methyloxan-2-yl]oxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-15-oxa-6-azabicyclo[10.2.1]pentadecan-7-one?

The IUPAC name of (1R,2R,3R,4R,5R,8R,9S,10S,11R,12R,14R)-5-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-hydroxyethyl(methyl)amino]-6-methyloxan-2-yl]oxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-15-oxa-6-azabicyclo[10.2.1]pentadecan-7-one (CID 73345211) is (1R,2R,3R,4R,5R,8R,9S,10S,11R,12R,14R)-5-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-hydroxyethyl(methyl)amino]-6-methyloxan-2-yl]oxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-15-oxa-6-azabicyclo[10.2.1]pentadecan-7-one.

What is the SMILES notation for (1R,2R,3R,4R,5R,8R,9S,10S,11R,12R,14R)-5-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-hydroxyethyl(methyl)amino]-6-methyloxan-2-yl]oxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-15-oxa-6-azabicyclo[10.2.1]pentadecan-7-one?

The canonical SMILES for (1R,2R,3R,4R,5R,8R,9S,10S,11R,12R,14R)-5-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-hydroxyethyl(methyl)amino]-6-methyloxan-2-yl]oxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-15-oxa-6-azabicyclo[10.2.1]pentadecan-7-one is CC[C@H]1NC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCO)[C@H]2O)[C@@]2(C)C[C@@H](C)[C@@H](O2)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (1R,2R,3R,4R,5R,8R,9S,10S,11R,12R,14R)-5-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-hydroxyethyl(methyl)amino]-6-methyloxan-2-yl]oxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-15-oxa-6-azabicyclo[10.2.1]pentadecan-7-one?

The InChIKey is KKPWFKNRZXGICU-JAOGMZCJSA-N. The full InChI is InChI=1S/C38H70N2O11/c1-13-27-38(10,45)32(43)23(5)30-20(2)17-37(9,51-30)33(50-35-29(42)26(16-21(3)48-35)40(11)14-15-41)24(6)31(25(7)34(44)39-27)49-28-19-36(8,46-12)18-22(4)47-28/h20-33,35,41-43,45H,13-19H2,1-12H3,(H,39,44)/t20-,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32-,33-,35+,36+,37-,38-/m1/s1.

What are the key properties of (1R,2R,3R,4R,5R,8R,9S,10S,11R,12R,14R)-5-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-hydroxyethyl(methyl)amino]-6-methyloxan-2-yl]oxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-15-oxa-6-azabicyclo[10.2.1]pentadecan-7-one?

(1R,2R,3R,4R,5R,8R,9S,10S,11R,12R,14R)-5-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-hydroxyethyl(methyl)amino]-6-methyloxan-2-yl]oxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-15-oxa-6-azabicyclo[10.2.1]pentadecan-7-one has a molecular weight of 730.98 g/mol, XLogP of 2.59, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3R,4R,5R,8R,9S,10S,11R,12R,14R)-5-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-hydroxyethyl(methyl)amino]-6-methyloxan-2-yl]oxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-15-oxa-6-azabicyclo[10.2.1]pentadecan-7-one is sourced from PubChem (CID 73345211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).