[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,7R,9R,10R,11E,14R)-4-acetyloxy-7-[2-(dimethylamino)ethyl]-10-hydroxy-5-methoxy-9,14-dimethyl-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate

C42H74N2O14 — CID 10123521

About [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,7R,9R,10R,11E,14R)-4-acetyloxy-7-[2-(dimethylamino)ethyl]-10-hydroxy-5-methoxy-9,14-dimethyl-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate

[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,7R,9R,10R,11E,14R)-4-acetyloxy-7-[2-(dimethylamino)ethyl]-10-hydroxy-5-methoxy-9,14-dimethyl-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate (PubChem CID 10123521) has the molecular formula C42H74N2O14 and a molecular weight of 831.05 g/mol. Its IUPAC name is [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,7R,9R,10R,11E,14R)-4-acetyloxy-7-[2-(dimethylamino)ethyl]-10-hydroxy-5-methoxy-9,14-dimethyl-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,7R,9R,10R,11E,14R)-4-acetyloxy-7-[2-(dimethylamino)ethyl]-10-hydroxy-5-methoxy-9,14-dimethyl-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
• PubChem CID: 10123521
• Molecular Formula: C42H74N2O14
• Molecular Weight: 831.05 g/mol
• Exact Mass: 830.51
• IUPAC Name: [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,7R,9R,10R,11E,14R)-4-acetyloxy-7-[2-(dimethylamino)ethyl]-10-hydroxy-5-methoxy-9,14-dimethyl-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
• SMILES: CO[C@@H]1C(O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)C)C[C@@H](C)[C@@H](O)/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O
• InChI: InChI=1S/C42H74N2O14/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)44(11)12)58-38-29(17-18-43(9)10)20-24(3)30(46)16-14-15-25(4)52-33(48)21-31(39(38)51-13)55-28(7)45/h14,16,23-27,29-31,34-41,46,49-50H,15,17-22H2,1-13H3/b16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38?,39+,40+,41+,42-/m1/s1
• InChIKey: HTXFYJNXKINZIM-UNPVUCBASA-N
• XLogP: 2.82
• TPSA: 192.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.05
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,7R,9R,10R,11E,14R)-4-acetyloxy-7-[2-(dimethylamino)ethyl]-10-hydroxy-5-methoxy-9,14-dimethyl-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate?

The IUPAC name of [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,7R,9R,10R,11E,14R)-4-acetyloxy-7-[2-(dimethylamino)ethyl]-10-hydroxy-5-methoxy-9,14-dimethyl-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate (CID 10123521) is [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,7R,9R,10R,11E,14R)-4-acetyloxy-7-[2-(dimethylamino)ethyl]-10-hydroxy-5-methoxy-9,14-dimethyl-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate.

What is the SMILES notation for [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,7R,9R,10R,11E,14R)-4-acetyloxy-7-[2-(dimethylamino)ethyl]-10-hydroxy-5-methoxy-9,14-dimethyl-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate?

The canonical SMILES for [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,7R,9R,10R,11E,14R)-4-acetyloxy-7-[2-(dimethylamino)ethyl]-10-hydroxy-5-methoxy-9,14-dimethyl-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate is CO[C@@H]1C(O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)C)C[C@@H](C)[C@@H](O)/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O.

What is the InChIKey of [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,7R,9R,10R,11E,14R)-4-acetyloxy-7-[2-(dimethylamino)ethyl]-10-hydroxy-5-methoxy-9,14-dimethyl-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate?

The InChIKey is HTXFYJNXKINZIM-UNPVUCBASA-N. The full InChI is InChI=1S/C42H74N2O14/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)44(11)12)58-38-29(17-18-43(9)10)20-24(3)30(46)16-14-15-25(4)52-33(48)21-31(39(38)51-13)55-28(7)45/h14,16,23-27,29-31,34-41,46,49-50H,15,17-22H2,1-13H3/b16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38?,39+,40+,41+,42-/m1/s1.

What are the key properties of [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,7R,9R,10R,11E,14R)-4-acetyloxy-7-[2-(dimethylamino)ethyl]-10-hydroxy-5-methoxy-9,14-dimethyl-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate?

[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,7R,9R,10R,11E,14R)-4-acetyloxy-7-[2-(dimethylamino)ethyl]-10-hydroxy-5-methoxy-9,14-dimethyl-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate has a molecular weight of 831.05 g/mol, XLogP of 2.82, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,7R,9R,10R,11E,14R)-4-acetyloxy-7-[2-(dimethylamino)ethyl]-10-hydroxy-5-methoxy-9,14-dimethyl-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate is sourced from PubChem (CID 10123521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).