[(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,8R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,8,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-[(4-ethynylphenyl)methyl-methylamino]-6-methyloxan-3-yl] acetate

C40H59NO11 — CID 46915515

About [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,8R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,8,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-[(4-ethynylphenyl)methyl-methylamino]-6-methyloxan-3-yl] acetate

[(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,8R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,8,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-[(4-ethynylphenyl)methyl-methylamino]-6-methyloxan-3-yl] acetate (PubChem CID 46915515) has the molecular formula C40H59NO11 and a molecular weight of 729.91 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,8R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,8,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-[(4-ethynylphenyl)methyl-methylamino]-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,8R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,8,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-[(4-ethynylphenyl)methyl-methylamino]-6-methyloxan-3-yl] acetate
• PubChem CID: 46915515
• Molecular Formula: C40H59NO11
• Molecular Weight: 729.91 g/mol
• Exact Mass: 729.41
• IUPAC Name: [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,8R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,8,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-[(4-ethynylphenyl)methyl-methylamino]-6-methyloxan-3-yl] acetate
• SMILES: C#Cc1ccc(CN(C)[C@H]2C[C@@H](C)O[C@@H](O[C@@H]3[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)C[C@@H](C)[C@@]3(C)OC)[C@@H]2OC(C)=O)cc1
• InChI: InChI=1S/C40H59NO11/c1-13-28-15-17-29(18-16-28)21-41(11)30-20-23(4)49-38(34(30)50-27(8)42)52-36-25(6)33(44)26(7)37(46)51-32(14-2)39(9,47)35(45)24(5)31(43)19-22(3)40(36,10)48-12/h1,15-18,22-26,30,32,34-36,38,45,47H,14,19-21H2,2-12H3/t22-,23-,24+,25+,26-,30+,32-,34-,35-,36-,38+,39-,40-/m1/s1
• InChIKey: CTDDELVLTPJTAL-KPSVNUDGSA-N
• XLogP: 3.85
• TPSA: 158.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.91
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,8R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,8,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-[(4-ethynylphenyl)methyl-methylamino]-6-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,8R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,8,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-[(4-ethynylphenyl)methyl-methylamino]-6-methyloxan-3-yl] acetate (CID 46915515) is [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,8R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,8,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-[(4-ethynylphenyl)methyl-methylamino]-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,8R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,8,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-[(4-ethynylphenyl)methyl-methylamino]-6-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,8R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,8,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-[(4-ethynylphenyl)methyl-methylamino]-6-methyloxan-3-yl] acetate is C#Cc1ccc(CN(C)[C@H]2C[C@@H](C)O[C@@H](O[C@@H]3[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)C[C@@H](C)[C@@]3(C)OC)[C@@H]2OC(C)=O)cc1.

What is the InChIKey of [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,8R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,8,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-[(4-ethynylphenyl)methyl-methylamino]-6-methyloxan-3-yl] acetate?

The InChIKey is CTDDELVLTPJTAL-KPSVNUDGSA-N. The full InChI is InChI=1S/C40H59NO11/c1-13-28-15-17-29(18-16-28)21-41(11)30-20-23(4)49-38(34(30)50-27(8)42)52-36-25(6)33(44)26(7)37(46)51-32(14-2)39(9,47)35(45)24(5)31(43)19-22(3)40(36,10)48-12/h1,15-18,22-26,30,32,34-36,38,45,47H,14,19-21H2,2-12H3/t22-,23-,24+,25+,26-,30+,32-,34-,35-,36-,38+,39-,40-/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,8R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,8,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-[(4-ethynylphenyl)methyl-methylamino]-6-methyloxan-3-yl] acetate?

[(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,8R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,8,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-[(4-ethynylphenyl)methyl-methylamino]-6-methyloxan-3-yl] acetate has a molecular weight of 729.91 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,8R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,8,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-[(4-ethynylphenyl)methyl-methylamino]-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 46915515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).