[(2S)-6-[[(2S,4R,8R,10S)-11-[(6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2,4,5,8,10,12,14-heptamethyl-3,7-dioxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-9-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] formate

C37H61NO13 — CID 59878247

About [(2S)-6-[[(2S,4R,8R,10S)-11-[(6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2,4,5,8,10,12,14-heptamethyl-3,7-dioxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-9-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] formate

[(2S)-6-[[(2S,4R,8R,10S)-11-[(6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2,4,5,8,10,12,14-heptamethyl-3,7-dioxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-9-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] formate (PubChem CID 59878247) has the molecular formula C37H61NO13 and a molecular weight of 727.89 g/mol. Its IUPAC name is [(2S)-6-[[(2S,4R,8R,10S)-11-[(6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2,4,5,8,10,12,14-heptamethyl-3,7-dioxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-9-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] formate.

Molecular Properties

• Compound Name: [(2S)-6-[[(2S,4R,8R,10S)-11-[(6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2,4,5,8,10,12,14-heptamethyl-3,7-dioxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-9-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] formate
• PubChem CID: 59878247
• Molecular Formula: C37H61NO13
• Molecular Weight: 727.89 g/mol
• Exact Mass: 727.41
• IUPAC Name: [(2S)-6-[[(2S,4R,8R,10S)-11-[(6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2,4,5,8,10,12,14-heptamethyl-3,7-dioxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-9-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] formate
• SMILES: COC1(C)CC(OC2[C@H](C)C(OC3O[C@H](C)CC(N(C)C)C3O)C3(C)CC(C)=C(O3)[C@H](C)C(=O)[C@](C)(O)C(C)OC(=O)[C@@H]2C)O[C@@H](C)C1OC=O
• InChI: InChI=1S/C37H61NO13/c1-18-15-36(9)31(50-34-27(40)25(38(11)12)14-19(2)46-34)21(4)29(49-26-16-35(8,44-13)32(45-17-39)23(6)47-26)22(5)33(42)48-24(7)37(10,43)30(41)20(3)28(18)51-36/h17,19-27,29,31-32,34,40,43H,14-16H2,1-13H3/t19-,20+,21+,22-,23+,24?,25?,26?,27?,29?,31?,32?,34?,35?,36?,37-/m1/s1
• InChIKey: JAIXOLUOFJYLSK-GKSPKDJCSA-N
• XLogP: 2.89
• TPSA: 168.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.89
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-[[(2S,4R,8R,10S)-11-[(6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2,4,5,8,10,12,14-heptamethyl-3,7-dioxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-9-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] formate?

The IUPAC name of [(2S)-6-[[(2S,4R,8R,10S)-11-[(6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2,4,5,8,10,12,14-heptamethyl-3,7-dioxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-9-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] formate (CID 59878247) is [(2S)-6-[[(2S,4R,8R,10S)-11-[(6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2,4,5,8,10,12,14-heptamethyl-3,7-dioxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-9-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] formate.

What is the SMILES notation for [(2S)-6-[[(2S,4R,8R,10S)-11-[(6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2,4,5,8,10,12,14-heptamethyl-3,7-dioxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-9-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] formate?

The canonical SMILES for [(2S)-6-[[(2S,4R,8R,10S)-11-[(6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2,4,5,8,10,12,14-heptamethyl-3,7-dioxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-9-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] formate is COC1(C)CC(OC2[C@H](C)C(OC3O[C@H](C)CC(N(C)C)C3O)C3(C)CC(C)=C(O3)[C@H](C)C(=O)[C@](C)(O)C(C)OC(=O)[C@@H]2C)O[C@@H](C)C1OC=O.

What is the InChIKey of [(2S)-6-[[(2S,4R,8R,10S)-11-[(6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2,4,5,8,10,12,14-heptamethyl-3,7-dioxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-9-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] formate?

The InChIKey is JAIXOLUOFJYLSK-GKSPKDJCSA-N. The full InChI is InChI=1S/C37H61NO13/c1-18-15-36(9)31(50-34-27(40)25(38(11)12)14-19(2)46-34)21(4)29(49-26-16-35(8,44-13)32(45-17-39)23(6)47-26)22(5)33(42)48-24(7)37(10,43)30(41)20(3)28(18)51-36/h17,19-27,29,31-32,34,40,43H,14-16H2,1-13H3/t19-,20+,21+,22-,23+,24?,25?,26?,27?,29?,31?,32?,34?,35?,36?,37-/m1/s1.

What are the key properties of [(2S)-6-[[(2S,4R,8R,10S)-11-[(6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2,4,5,8,10,12,14-heptamethyl-3,7-dioxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-9-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] formate?

[(2S)-6-[[(2S,4R,8R,10S)-11-[(6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2,4,5,8,10,12,14-heptamethyl-3,7-dioxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-9-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] formate has a molecular weight of 727.89 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-6-[[(2S,4R,8R,10S)-11-[(6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2,4,5,8,10,12,14-heptamethyl-3,7-dioxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-9-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] formate is sourced from PubChem (CID 59878247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).