(2S,3S,4S,5S,10R,11R,12R,13R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(5-hydroxy-4-methoxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

C36H66N2O12 — CID 70946277

About (2S,3S,4S,5S,10R,11R,12R,13R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(5-hydroxy-4-methoxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

(2S,3S,4S,5S,10R,11R,12R,13R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(5-hydroxy-4-methoxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 70946277) has the molecular formula C36H66N2O12 and a molecular weight of 718.93 g/mol. Its IUPAC name is (2S,3S,4S,5S,10R,11R,12R,13R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(5-hydroxy-4-methoxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2S,3S,4S,5S,10R,11R,12R,13R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(5-hydroxy-4-methoxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 70946277
• Molecular Formula: C36H66N2O12
• Molecular Weight: 718.93 g/mol
• Exact Mass: 718.46
• IUPAC Name: (2S,3S,4S,5S,10R,11R,12R,13R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(5-hydroxy-4-methoxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
• SMILES: CC[C@@H]1OC(=O)[C@H](C)[C@H](OC2CC(OC)=C(O)C(C)O2)[C@@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)CC(C)CN[C@@H](C)[C@H](O)[C@]1(C)O
• InChI: InChI=1S/C36H66N2O12/c1-13-26-36(9,44)31(41)22(6)37-17-18(2)16-35(8,43)32(50-34-29(40)24(38(10)11)14-19(3)46-34)20(4)30(21(5)33(42)48-26)49-27-15-25(45-12)28(39)23(7)47-27/h18-24,26-27,29-32,34,37,39-41,43-44H,13-17H2,1-12H3/t18?,19?,20-,21-,22+,23?,24?,26+,27?,29?,30-,31+,32-,34?,35-,36-/m1/s1
• InChIKey: QZLXQGCAXONDJL-GXRLMPJNSA-N
• XLogP: 2.21
• TPSA: 188.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	718.93
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,10R,11R,12R,13R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(5-hydroxy-4-methoxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (2S,3S,4S,5S,10R,11R,12R,13R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(5-hydroxy-4-methoxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 70946277) is (2S,3S,4S,5S,10R,11R,12R,13R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(5-hydroxy-4-methoxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for (2S,3S,4S,5S,10R,11R,12R,13R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(5-hydroxy-4-methoxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for (2S,3S,4S,5S,10R,11R,12R,13R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(5-hydroxy-4-methoxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one is CC[C@@H]1OC(=O)[C@H](C)[C@H](OC2CC(OC)=C(O)C(C)O2)[C@@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)CC(C)CN[C@@H](C)[C@H](O)[C@]1(C)O.

What is the InChIKey of (2S,3S,4S,5S,10R,11R,12R,13R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(5-hydroxy-4-methoxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is QZLXQGCAXONDJL-GXRLMPJNSA-N. The full InChI is InChI=1S/C36H66N2O12/c1-13-26-36(9,44)31(41)22(6)37-17-18(2)16-35(8,43)32(50-34-29(40)24(38(10)11)14-19(3)46-34)20(4)30(21(5)33(42)48-26)49-27-15-25(45-12)28(39)23(7)47-27/h18-24,26-27,29-32,34,37,39-41,43-44H,13-17H2,1-12H3/t18?,19?,20-,21-,22+,23?,24?,26+,27?,29?,30-,31+,32-,34?,35-,36-/m1/s1.

What are the key properties of (2S,3S,4S,5S,10R,11R,12R,13R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(5-hydroxy-4-methoxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

(2S,3S,4S,5S,10R,11R,12R,13R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(5-hydroxy-4-methoxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 718.93 g/mol, XLogP of 2.21, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S,10R,11R,12R,13R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(5-hydroxy-4-methoxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 70946277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).