[(2S,3S,4R,6R)-6-[[(2R,3E,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-10-hydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-3-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate

C40H72N2O11 — CID 54575260

About [(2S,3S,4R,6R)-6-[[(2R,3E,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-10-hydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-3-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate

[(2S,3S,4R,6R)-6-[[(2R,3E,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-10-hydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-3-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate (PubChem CID 54575260) has the molecular formula C40H72N2O11 and a molecular weight of 757.02 g/mol. Its IUPAC name is [(2S,3S,4R,6R)-6-[[(2R,3E,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-10-hydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-3-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,4R,6R)-6-[[(2R,3E,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-10-hydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-3-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
• PubChem CID: 54575260
• Molecular Formula: C40H72N2O11
• Molecular Weight: 757.02 g/mol
• Exact Mass: 756.51
• IUPAC Name: [(2S,3S,4R,6R)-6-[[(2R,3E,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-10-hydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-3-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(C)=O)[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)CN(C)[C@H](C)/C=C/1C
• InChI: InChI=1S/C40H72N2O11/c1-16-31-23(3)17-24(4)42(14)21-22(2)19-39(10,46)35(53-38-33(44)30(41(12)13)18-25(5)48-38)26(6)34(27(7)37(45)51-31)52-32-20-40(11,47-15)36(28(8)49-32)50-29(9)43/h17,22,24-28,30-36,38,44,46H,16,18-21H2,1-15H3/b23-17+/t22-,24-,25-,26+,27-,28+,30+,31-,32+,33-,34+,35-,36+,38+,39-,40-/m1/s1
• InChIKey: NQZJMZKNRLISME-YNRNIJHXSA-N
• XLogP: 4.31
• TPSA: 145.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.02
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6R)-6-[[(2R,3E,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-10-hydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-3-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate?

The IUPAC name of [(2S,3S,4R,6R)-6-[[(2R,3E,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-10-hydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-3-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate (CID 54575260) is [(2S,3S,4R,6R)-6-[[(2R,3E,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-10-hydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-3-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3S,4R,6R)-6-[[(2R,3E,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-10-hydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-3-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3S,4R,6R)-6-[[(2R,3E,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-10-hydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-3-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(C)=O)[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)CN(C)[C@H](C)/C=C/1C.

What is the InChIKey of [(2S,3S,4R,6R)-6-[[(2R,3E,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-10-hydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-3-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate?

The InChIKey is NQZJMZKNRLISME-YNRNIJHXSA-N. The full InChI is InChI=1S/C40H72N2O11/c1-16-31-23(3)17-24(4)42(14)21-22(2)19-39(10,46)35(53-38-33(44)30(41(12)13)18-25(5)48-38)26(6)34(27(7)37(45)51-31)52-32-20-40(11,47-15)36(28(8)49-32)50-29(9)43/h17,22,24-28,30-36,38,44,46H,16,18-21H2,1-15H3/b23-17+/t22-,24-,25-,26+,27-,28+,30+,31-,32+,33-,34+,35-,36+,38+,39-,40-/m1/s1.

What are the key properties of [(2S,3S,4R,6R)-6-[[(2R,3E,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-10-hydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-3-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate?

[(2S,3S,4R,6R)-6-[[(2R,3E,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-10-hydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-3-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate has a molecular weight of 757.02 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,6R)-6-[[(2R,3E,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-10-hydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-3-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 54575260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).