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

C39H70N2O11 — CID 22771129

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

(2S,3R,4R,8R,9S,10S,11R,12R)-11-[(3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-9-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-5-propyl-15-oxa-6-azabicyclo[10.2.1]pentadec-1(14)-en-7-one (PubChem CID 22771129) has the molecular formula C39H70N2O11 and a molecular weight of 742.99 g/mol. Its IUPAC name is (2S,3R,4R,8R,9S,10S,11R,12R)-11-[(3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-9-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-5-propyl-15-oxa-6-azabicyclo[10.2.1]pentadec-1(14)-en-7-one.

Molecular Properties

• Compound Name: (2S,3R,4R,8R,9S,10S,11R,12R)-11-[(3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-9-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-5-propyl-15-oxa-6-azabicyclo[10.2.1]pentadec-1(14)-en-7-one
• PubChem CID: 22771129
• Molecular Formula: C39H70N2O11
• Molecular Weight: 742.99 g/mol
• Exact Mass: 742.50
• IUPAC Name: (2S,3R,4R,8R,9S,10S,11R,12R)-11-[(3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-9-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-5-propyl-15-oxa-6-azabicyclo[10.2.1]pentadec-1(14)-en-7-one
• SMILES: CCCC1NC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)C(O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C39H70N2O11/c1-14-16-27-39(11,46)32(43)22(5)30-20(3)18-38(10,52-30)34(51-36-29(42)26(41(12)15-2)17-21(4)48-36)23(6)31(24(7)35(45)40-27)50-28-19-37(9,47-13)33(44)25(8)49-28/h21-29,31-34,36,42-44,46H,14-19H2,1-13H3,(H,40,45)/t21-,22-,23+,24-,25+,26+,27?,28?,29-,31+,32-,33?,34-,36?,37-,38-,39-/m1/s1
• InChIKey: LBGHPFKSNDWYFD-UZCXLXEBSA-N
• XLogP: 3.25
• TPSA: 168.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.99
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4R,8R,9S,10S,11R,12R)-11-[(3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-9-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-5-propyl-15-oxa-6-azabicyclo[10.2.1]pentadec-1(14)-en-7-one (CID 22771129) is (2S,3R,4R,8R,9S,10S,11R,12R)-11-[(3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-9-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-5-propyl-15-oxa-6-azabicyclo[10.2.1]pentadec-1(14)-en-7-one.

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

The canonical SMILES for (2S,3R,4R,8R,9S,10S,11R,12R)-11-[(3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-9-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-5-propyl-15-oxa-6-azabicyclo[10.2.1]pentadec-1(14)-en-7-one is CCCC1NC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)C(O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@@H](C)[C@@H](O)[C@]1(C)O.

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

The InChIKey is LBGHPFKSNDWYFD-UZCXLXEBSA-N. The full InChI is InChI=1S/C39H70N2O11/c1-14-16-27-39(11,46)32(43)22(5)30-20(3)18-38(10,52-30)34(51-36-29(42)26(41(12)15-2)17-21(4)48-36)23(6)31(24(7)35(45)40-27)50-28-19-37(9,47-13)33(44)25(8)49-28/h21-29,31-34,36,42-44,46H,14-19H2,1-13H3,(H,40,45)/t21-,22-,23+,24-,25+,26+,27?,28?,29-,31+,32-,33?,34-,36?,37-,38-,39-/m1/s1.

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

(2S,3R,4R,8R,9S,10S,11R,12R)-11-[(3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-9-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-5-propyl-15-oxa-6-azabicyclo[10.2.1]pentadec-1(14)-en-7-one has a molecular weight of 742.99 g/mol, XLogP of 3.25, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,8R,9S,10S,11R,12R)-11-[(3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-9-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-5-propyl-15-oxa-6-azabicyclo[10.2.1]pentadec-1(14)-en-7-one is sourced from PubChem (CID 22771129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).