[(2S,3S,4R,6S)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3S,4R,6R)-3-(dimethylamino)-6-methyl-4-(2-phenylethoxy)oxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate

C48H79NO14 — CID 71482233

About [(2S,3S,4R,6S)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3S,4R,6R)-3-(dimethylamino)-6-methyl-4-(2-phenylethoxy)oxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate

[(2S,3S,4R,6S)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3S,4R,6R)-3-(dimethylamino)-6-methyl-4-(2-phenylethoxy)oxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate (PubChem CID 71482233) has the molecular formula C48H79NO14 and a molecular weight of 894.15 g/mol. Its IUPAC name is [(2S,3S,4R,6S)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3S,4R,6R)-3-(dimethylamino)-6-methyl-4-(2-phenylethoxy)oxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,4R,6S)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3S,4R,6R)-3-(dimethylamino)-6-methyl-4-(2-phenylethoxy)oxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
• PubChem CID: 71482233
• Molecular Formula: C48H79NO14
• Molecular Weight: 894.15 g/mol
• Exact Mass: 893.55
• IUPAC Name: [(2S,3S,4R,6S)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3S,4R,6R)-3-(dimethylamino)-6-methyl-4-(2-phenylethoxy)oxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-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](OCCc3ccccc3)[C@@H]2N(C)C)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C48H79NO14/c1-16-36-48(11,54)41(52)29(4)39(51)27(2)25-46(9,55-14)42(63-45-38(49(12)13)35(24-28(3)58-45)57-23-22-34-20-18-17-19-21-34)30(5)40(31(6)44(53)61-36)62-37-26-47(10,56-15)43(32(7)59-37)60-33(8)50/h17-21,27-32,35-38,40-43,45,52,54H,16,22-26H2,1-15H3/t27-,28-,29+,30+,31-,32+,35-,36-,37-,38+,40+,41-,42-,43+,45+,46+,47-,48-/m1/s1
• InChIKey: ZOPSLXXDINAJEL-NBOADAAASA-N
• XLogP: 5.28
• TPSA: 177.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.15
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6S)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3S,4R,6R)-3-(dimethylamino)-6-methyl-4-(2-phenylethoxy)oxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate?

The IUPAC name of [(2S,3S,4R,6S)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3S,4R,6R)-3-(dimethylamino)-6-methyl-4-(2-phenylethoxy)oxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate (CID 71482233) is [(2S,3S,4R,6S)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3S,4R,6R)-3-(dimethylamino)-6-methyl-4-(2-phenylethoxy)oxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3S,4R,6S)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3S,4R,6R)-3-(dimethylamino)-6-methyl-4-(2-phenylethoxy)oxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3S,4R,6S)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3S,4R,6R)-3-(dimethylamino)-6-methyl-4-(2-phenylethoxy)oxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-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](OCCc3ccccc3)[C@@H]2N(C)C)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of [(2S,3S,4R,6S)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3S,4R,6R)-3-(dimethylamino)-6-methyl-4-(2-phenylethoxy)oxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate?

The InChIKey is ZOPSLXXDINAJEL-NBOADAAASA-N. The full InChI is InChI=1S/C48H79NO14/c1-16-36-48(11,54)41(52)29(4)39(51)27(2)25-46(9,55-14)42(63-45-38(49(12)13)35(24-28(3)58-45)57-23-22-34-20-18-17-19-21-34)30(5)40(31(6)44(53)61-36)62-37-26-47(10,56-15)43(32(7)59-37)60-33(8)50/h17-21,27-32,35-38,40-43,45,52,54H,16,22-26H2,1-15H3/t27-,28-,29+,30+,31-,32+,35-,36-,37-,38+,40+,41-,42-,43+,45+,46+,47-,48-/m1/s1.

What are the key properties of [(2S,3S,4R,6S)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3S,4R,6R)-3-(dimethylamino)-6-methyl-4-(2-phenylethoxy)oxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate?

[(2S,3S,4R,6S)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3S,4R,6R)-3-(dimethylamino)-6-methyl-4-(2-phenylethoxy)oxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate has a molecular weight of 894.15 g/mol, XLogP of 5.28, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,6S)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3S,4R,6R)-3-(dimethylamino)-6-methyl-4-(2-phenylethoxy)oxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 71482233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).