2-[[(3R,7R,9S,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-3,4,9-trihydroxy-3,5,7,9,13-pentamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide;ethane;6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-ol

C42H84N2O11 — CID 143687742

About 2-[[(3R,7R,9S,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-3,4,9-trihydroxy-3,5,7,9,13-pentamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide;ethane;6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-ol

2-[[(3R,7R,9S,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-3,4,9-trihydroxy-3,5,7,9,13-pentamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide;ethane;6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-ol (PubChem CID 143687742) has the molecular formula C42H84N2O11 and a molecular weight of 793.14 g/mol. Its IUPAC name is 2-[[(3R,7R,9S,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-3,4,9-trihydroxy-3,5,7,9,13-pentamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide;ethane;6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-ol.

Molecular Properties

• Compound Name: 2-[[(3R,7R,9S,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-3,4,9-trihydroxy-3,5,7,9,13-pentamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide;ethane;6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-ol
• PubChem CID: 143687742
• Molecular Formula: C42H84N2O11
• Molecular Weight: 793.14 g/mol
• Exact Mass: 792.61
• IUPAC Name: 2-[[(3R,7R,9S,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-3,4,9-trihydroxy-3,5,7,9,13-pentamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide;ethane;6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-ol
• SMILES: CC.CC.CC1CC(N(C)C(C)C)CC(O)O1.CNC(=O)COC1C(C)C(O)[C@](C)(O)COC(=O)C(C)[C@@H](O[C@H]2CC(C)CC(C)O2)CC[C@](C)(O)C[C@H]1C
• InChI: InChI=1S/C28H51NO9.C10H21NO2.2C2H6/c1-16-11-18(3)37-23(12-16)38-21-9-10-27(6,33)13-17(2)24(35-14-22(30)29-8)20(5)25(31)28(7,34)15-36-26(32)19(21)4;1-7(2)11(4)9-5-8(3)13-10(12)6-9;2*1-2/h16-21,23-25,31,33-34H,9-15H2,1-8H3,(H,29,30);7-10,12H,5-6H2,1-4H3;2*1-2H3/t16?,17-,18?,19?,20?,21+,23+,24?,25?,27+,28-;;;/m1.../s1
• InChIKey: QVVLGXCMEKRYCD-USPVHFPPSA-N
• XLogP: 5.43
• TPSA: 176.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.14
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,7R,9S,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-3,4,9-trihydroxy-3,5,7,9,13-pentamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide;ethane;6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-ol?

The IUPAC name of 2-[[(3R,7R,9S,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-3,4,9-trihydroxy-3,5,7,9,13-pentamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide;ethane;6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-ol (CID 143687742) is 2-[[(3R,7R,9S,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-3,4,9-trihydroxy-3,5,7,9,13-pentamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide;ethane;6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-ol.

What is the SMILES notation for 2-[[(3R,7R,9S,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-3,4,9-trihydroxy-3,5,7,9,13-pentamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide;ethane;6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-ol?

The canonical SMILES for 2-[[(3R,7R,9S,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-3,4,9-trihydroxy-3,5,7,9,13-pentamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide;ethane;6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-ol is CC.CC.CC1CC(N(C)C(C)C)CC(O)O1.CNC(=O)COC1C(C)C(O)[C@](C)(O)COC(=O)C(C)[C@@H](O[C@H]2CC(C)CC(C)O2)CC[C@](C)(O)C[C@H]1C.

What is the InChIKey of 2-[[(3R,7R,9S,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-3,4,9-trihydroxy-3,5,7,9,13-pentamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide;ethane;6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-ol?

The InChIKey is QVVLGXCMEKRYCD-USPVHFPPSA-N. The full InChI is InChI=1S/C28H51NO9.C10H21NO2.2C2H6/c1-16-11-18(3)37-23(12-16)38-21-9-10-27(6,33)13-17(2)24(35-14-22(30)29-8)20(5)25(31)28(7,34)15-36-26(32)19(21)4;1-7(2)11(4)9-5-8(3)13-10(12)6-9;2*1-2/h16-21,23-25,31,33-34H,9-15H2,1-8H3,(H,29,30);7-10,12H,5-6H2,1-4H3;2*1-2H3/t16?,17-,18?,19?,20?,21+,23+,24?,25?,27+,28-;;;/m1.../s1.

What are the key properties of 2-[[(3R,7R,9S,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-3,4,9-trihydroxy-3,5,7,9,13-pentamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide;ethane;6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-ol?

2-[[(3R,7R,9S,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-3,4,9-trihydroxy-3,5,7,9,13-pentamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide;ethane;6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-ol has a molecular weight of 793.14 g/mol, XLogP of 5.43, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R,7R,9S,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-3,4,9-trihydroxy-3,5,7,9,13-pentamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide;ethane;6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-ol is sourced from PubChem (CID 143687742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).