(3R,4S,5S,8R,9S,10S,11R,12R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one

C39H74N2O11 — CID 157208012

About (3R,4S,5S,8R,9S,10S,11R,12R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one

(3R,4S,5S,8R,9S,10S,11R,12R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one (PubChem CID 157208012) has the molecular formula C39H74N2O11 and a molecular weight of 747.02 g/mol. Its IUPAC name is (3R,4S,5S,8R,9S,10S,11R,12R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one.

Molecular Properties

• Compound Name: (3R,4S,5S,8R,9S,10S,11R,12R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one
• PubChem CID: 157208012
• Molecular Formula: C39H74N2O11
• Molecular Weight: 747.02 g/mol
• Exact Mass: 746.53
• IUPAC Name: (3R,4S,5S,8R,9S,10S,11R,12R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one
• SMILES: CC[C@H]1CC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)CN(C)C(C)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C39H74N2O11/c1-15-27-17-29(42)23(4)32(51-30-19-38(9,48-14)34(45)26(7)50-30)24(5)35(52-36-31(43)28(40(11)12)16-22(3)49-36)37(8,46)18-21(2)20-41(13)25(6)33(44)39(27,10)47/h21-28,30-36,43-47H,15-20H2,1-14H3/t21-,22?,23+,24+,25?,26?,27+,28?,30?,31?,32-,33-,34?,35-,36?,37-,38?,39+/m1/s1
• InChIKey: MXEACJLTBFYQAU-MFLLYYRYSA-N
• XLogP: 2.56
• TPSA: 170.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.02
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,8R,9S,10S,11R,12R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one?

The IUPAC name of (3R,4S,5S,8R,9S,10S,11R,12R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one (CID 157208012) is (3R,4S,5S,8R,9S,10S,11R,12R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one.

What is the SMILES notation for (3R,4S,5S,8R,9S,10S,11R,12R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one?

The canonical SMILES for (3R,4S,5S,8R,9S,10S,11R,12R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one is CC[C@H]1CC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)CN(C)C(C)[C@@H](O)[C@@]1(C)O.

What is the InChIKey of (3R,4S,5S,8R,9S,10S,11R,12R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one?

The InChIKey is MXEACJLTBFYQAU-MFLLYYRYSA-N. The full InChI is InChI=1S/C39H74N2O11/c1-15-27-17-29(42)23(4)32(51-30-19-38(9,48-14)34(45)26(7)50-30)24(5)35(52-36-31(43)28(40(11)12)16-22(3)49-36)37(8,46)18-21(2)20-41(13)25(6)33(44)39(27,10)47/h21-28,30-36,43-47H,15-20H2,1-14H3/t21-,22?,23+,24+,25?,26?,27+,28?,30?,31?,32-,33-,34?,35-,36?,37-,38?,39+/m1/s1.

What are the key properties of (3R,4S,5S,8R,9S,10S,11R,12R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one?

(3R,4S,5S,8R,9S,10S,11R,12R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one has a molecular weight of 747.02 g/mol, XLogP of 2.56, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,8R,9S,10S,11R,12R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one is sourced from PubChem (CID 157208012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).