(2R,3R,4R,8R,9S,10S,11R,12R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-9-[(4S,6S)-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

C38H68N2O10 — CID 10233863

About (2R,3R,4R,8R,9S,10S,11R,12R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-9-[(4S,6S)-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

(2R,3R,4R,8R,9S,10S,11R,12R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-9-[(4S,6S)-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 10233863) has the molecular formula C38H68N2O10 and a molecular weight of 712.97 g/mol. Its IUPAC name is (2R,3R,4R,8R,9S,10S,11R,12R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-9-[(4S,6S)-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: (2R,3R,4R,8R,9S,10S,11R,12R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-9-[(4S,6S)-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: 10233863
• Molecular Formula: C38H68N2O10
• Molecular Weight: 712.97 g/mol
• Exact Mass: 712.49
• IUPAC Name: (2R,3R,4R,8R,9S,10S,11R,12R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-9-[(4S,6S)-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[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C38H68N2O10/c1-14-15-27-38(10,44)32(42)23(5)30-20(2)17-37(9,50-30)33(49-35-29(41)26(40(11)12)16-21(3)47-35)24(6)31(25(7)34(43)39-27)48-28-19-36(8,45-13)18-22(4)46-28/h21-29,31-33,35,41-42,44H,14-19H2,1-13H3,(H,39,43)/t21-,22+,23+,24+,25-,26+,27?,28?,29-,31+,32-,33-,35?,36+,37-,38-/m1/s1
• InChIKey: YSDIHKWHNRAOPJ-FRAHKCNBSA-N
• XLogP: 3.88
• TPSA: 148.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.97
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,8R,9S,10S,11R,12R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-9-[(4S,6S)-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 (2R,3R,4R,8R,9S,10S,11R,12R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-9-[(4S,6S)-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 10233863) is (2R,3R,4R,8R,9S,10S,11R,12R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-9-[(4S,6S)-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 (2R,3R,4R,8R,9S,10S,11R,12R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-9-[(4S,6S)-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 (2R,3R,4R,8R,9S,10S,11R,12R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-9-[(4S,6S)-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[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[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 (2R,3R,4R,8R,9S,10S,11R,12R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-9-[(4S,6S)-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 YSDIHKWHNRAOPJ-FRAHKCNBSA-N. The full InChI is InChI=1S/C38H68N2O10/c1-14-15-27-38(10,44)32(42)23(5)30-20(2)17-37(9,50-30)33(49-35-29(41)26(40(11)12)16-21(3)47-35)24(6)31(25(7)34(43)39-27)48-28-19-36(8,45-13)18-22(4)46-28/h21-29,31-33,35,41-42,44H,14-19H2,1-13H3,(H,39,43)/t21-,22+,23+,24+,25-,26+,27?,28?,29-,31+,32-,33-,35?,36+,37-,38-/m1/s1.

What are the key properties of (2R,3R,4R,8R,9S,10S,11R,12R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-9-[(4S,6S)-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?

(2R,3R,4R,8R,9S,10S,11R,12R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-9-[(4S,6S)-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 712.97 g/mol, XLogP of 3.88, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,8R,9S,10S,11R,12R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-9-[(4S,6S)-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 10233863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).