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

C38H69NO11 — CID 22864811

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

(1R,2S,3R,4S,5S,8R,9S,10S,11R,12R,14R)-5-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecan-7-one (PubChem CID 22864811) has the molecular formula C38H69NO11 and a molecular weight of 715.97 g/mol. Its IUPAC name is (1R,2S,3R,4S,5S,8R,9S,10S,11R,12R,14R)-5-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecan-7-one.

Molecular Properties

• Compound Name: (1R,2S,3R,4S,5S,8R,9S,10S,11R,12R,14R)-5-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecan-7-one
• PubChem CID: 22864811
• Molecular Formula: C38H69NO11
• Molecular Weight: 715.97 g/mol
• Exact Mass: 715.49
• IUPAC Name: (1R,2S,3R,4S,5S,8R,9S,10S,11R,12R,14R)-5-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecan-7-one
• SMILES: CC[C@@H]1OC(=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)CC)[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/C38H69NO11/c1-14-27-38(11,43)32(41)23(6)30-20(3)17-37(10,50-30)33(49-35-29(40)26(39(12)15-2)16-21(4)46-35)24(7)31(25(8)34(42)47-27)48-28-19-36(9,44-13)18-22(5)45-28/h20-33,35,40-41,43H,14-19H2,1-13H3/t20-,21-,22+,23-,24-,25-,26+,27+,28+,29-,30-,31+,32-,33-,35+,36+,37-,38-/m1/s1
• InChIKey: ZNTCFFCEOSCSJD-NWTYPMDZSA-N
• XLogP: 4.04
• TPSA: 145.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.97
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (1R,2S,3R,4S,5S,8R,9S,10S,11R,12R,14R)-5-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecan-7-one (CID 22864811) is (1R,2S,3R,4S,5S,8R,9S,10S,11R,12R,14R)-5-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecan-7-one.

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

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

The InChIKey is ZNTCFFCEOSCSJD-NWTYPMDZSA-N. The full InChI is InChI=1S/C38H69NO11/c1-14-27-38(11,43)32(41)23(6)30-20(3)17-37(10,50-30)33(49-35-29(40)26(39(12)15-2)16-21(4)46-35)24(7)31(25(8)34(42)47-27)48-28-19-36(9,44-13)18-22(5)45-28/h20-33,35,40-41,43H,14-19H2,1-13H3/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,2S,3R,4S,5S,8R,9S,10S,11R,12R,14R)-5-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecan-7-one?

(1R,2S,3R,4S,5S,8R,9S,10S,11R,12R,14R)-5-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecan-7-one has a molecular weight of 715.97 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,4S,5S,8R,9S,10S,11R,12R,14R)-5-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecan-7-one is sourced from PubChem (CID 22864811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).