(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6R)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,10-dihydroxy-3-methoxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one

C40H76N2O12 — CID 73345298

About (2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6R)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,10-dihydroxy-3-methoxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one

(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6R)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,10-dihydroxy-3-methoxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one (PubChem CID 73345298) has the molecular formula C40H76N2O12 and a molecular weight of 777.05 g/mol. Its IUPAC name is (2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6R)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,10-dihydroxy-3-methoxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6R)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,10-dihydroxy-3-methoxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one
• PubChem CID: 73345298
• Molecular Formula: C40H76N2O12
• Molecular Weight: 777.05 g/mol
• Exact Mass: 776.54
• IUPAC Name: (2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6R)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,10-dihydroxy-3-methoxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)N(C)C[C@H](C)[C@@H](O)[C@]1(C)OC
• InChI: InChI=1S/C40H76N2O12/c1-17-29-40(10,49-16)33(44)22(2)21-42(13)23(3)19-38(8,46)34(54-37-31(43)28(41(11)12)18-24(4)50-37)25(5)32(26(6)36(45)52-29)53-30-20-39(9,48-15)35(47-14)27(7)51-30/h22-35,37,43-44,46H,17-21H2,1-16H3/t22-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33+,34+,35-,37-,38+,39+,40+/m0/s1
• InChIKey: ADEYTRGCJSKBQY-ILDVOIEWSA-N
• XLogP: 3.21
• TPSA: 158.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.05
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6R)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,10-dihydroxy-3-methoxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one?

The IUPAC name of (2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6R)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,10-dihydroxy-3-methoxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one (CID 73345298) is (2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6R)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,10-dihydroxy-3-methoxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one.

What is the SMILES notation for (2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6R)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,10-dihydroxy-3-methoxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one?

The canonical SMILES for (2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6R)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,10-dihydroxy-3-methoxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)N(C)C[C@H](C)[C@@H](O)[C@]1(C)OC.

What is the InChIKey of (2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6R)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,10-dihydroxy-3-methoxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one?

The InChIKey is ADEYTRGCJSKBQY-ILDVOIEWSA-N. The full InChI is InChI=1S/C40H76N2O12/c1-17-29-40(10,49-16)33(44)22(2)21-42(13)23(3)19-38(8,46)34(54-37-31(43)28(41(11)12)18-24(4)50-37)25(5)32(26(6)36(45)52-29)53-30-20-39(9,48-15)35(47-14)27(7)51-30/h22-35,37,43-44,46H,17-21H2,1-16H3/t22-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33+,34+,35-,37-,38+,39+,40+/m0/s1.

What are the key properties of (2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6R)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,10-dihydroxy-3-methoxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one?

(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6R)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,10-dihydroxy-3-methoxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one has a molecular weight of 777.05 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6R)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,10-dihydroxy-3-methoxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one is sourced from PubChem (CID 73345298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).