[(2R,3R,4R,5S,6S)-2-[[(1S,2R,5S,7R,9R,10S,14R,15R,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl]oxy]-4,5-dimethoxy-6-methyloxan-3-yl] acetate

C42H65NO11 — CID 15970366

About [(2R,3R,4R,5S,6S)-2-[[(1S,2R,5S,7R,9R,10S,14R,15R,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl]oxy]-4,5-dimethoxy-6-methyloxan-3-yl] acetate

[(2R,3R,4R,5S,6S)-2-[[(1S,2R,5S,7R,9R,10S,14R,15R,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl]oxy]-4,5-dimethoxy-6-methyloxan-3-yl] acetate (PubChem CID 15970366) has the molecular formula C42H65NO11 and a molecular weight of 759.98 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-2-[[(1S,2R,5S,7R,9R,10S,14R,15R,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl]oxy]-4,5-dimethoxy-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6S)-2-[[(1S,2R,5S,7R,9R,10S,14R,15R,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl]oxy]-4,5-dimethoxy-6-methyloxan-3-yl] acetate
• PubChem CID: 15970366
• Molecular Formula: C42H65NO11
• Molecular Weight: 759.98 g/mol
• Exact Mass: 759.46
• IUPAC Name: [(2R,3R,4R,5S,6S)-2-[[(1S,2R,5S,7R,9R,10S,14R,15R,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl]oxy]-4,5-dimethoxy-6-methyloxan-3-yl] acetate
• SMILES: CC[C@H]1CCC[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC(C)=O)C[C@@H]34)[C@@H]2CC(=O)O1
• InChI: InChI=1S/C42H65NO11/c1-10-27-12-11-13-35(54-37-17-16-34(43(6)7)23(3)49-37)22(2)38(46)33-20-31-29(32(33)21-36(45)52-27)15-14-26-18-28(19-30(26)31)53-42-41(51-25(5)44)40(48-9)39(47-8)24(4)50-42/h14-15,20,22-24,26-32,34-35,37,39-42H,10-13,16-19,21H2,1-9H3/t22-,23-,24+,26-,27+,28-,29-,30-,31-,32+,34+,35-,37+,39+,40-,41-,42+/m1/s1
• InChIKey: JTRBWIYYDIYHCN-WJTCDVOVSA-N
• XLogP: 5.40
• TPSA: 128.29 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.98
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-2-[[(1S,2R,5S,7R,9R,10S,14R,15R,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl]oxy]-4,5-dimethoxy-6-methyloxan-3-yl] acetate?

The IUPAC name of [(2R,3R,4R,5S,6S)-2-[[(1S,2R,5S,7R,9R,10S,14R,15R,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl]oxy]-4,5-dimethoxy-6-methyloxan-3-yl] acetate (CID 15970366) is [(2R,3R,4R,5S,6S)-2-[[(1S,2R,5S,7R,9R,10S,14R,15R,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl]oxy]-4,5-dimethoxy-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,4R,5S,6S)-2-[[(1S,2R,5S,7R,9R,10S,14R,15R,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl]oxy]-4,5-dimethoxy-6-methyloxan-3-yl] acetate?

The canonical SMILES for [(2R,3R,4R,5S,6S)-2-[[(1S,2R,5S,7R,9R,10S,14R,15R,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl]oxy]-4,5-dimethoxy-6-methyloxan-3-yl] acetate is CC[C@H]1CCC[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC(C)=O)C[C@@H]34)[C@@H]2CC(=O)O1.

What is the InChIKey of [(2R,3R,4R,5S,6S)-2-[[(1S,2R,5S,7R,9R,10S,14R,15R,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl]oxy]-4,5-dimethoxy-6-methyloxan-3-yl] acetate?

The InChIKey is JTRBWIYYDIYHCN-WJTCDVOVSA-N. The full InChI is InChI=1S/C42H65NO11/c1-10-27-12-11-13-35(54-37-17-16-34(43(6)7)23(3)49-37)22(2)38(46)33-20-31-29(32(33)21-36(45)52-27)15-14-26-18-28(19-30(26)31)53-42-41(51-25(5)44)40(48-9)39(47-8)24(4)50-42/h14-15,20,22-24,26-32,34-35,37,39-42H,10-13,16-19,21H2,1-9H3/t22-,23-,24+,26-,27+,28-,29-,30-,31-,32+,34+,35-,37+,39+,40-,41-,42+/m1/s1.

What are the key properties of [(2R,3R,4R,5S,6S)-2-[[(1S,2R,5S,7R,9R,10S,14R,15R,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl]oxy]-4,5-dimethoxy-6-methyloxan-3-yl] acetate?

[(2R,3R,4R,5S,6S)-2-[[(1S,2R,5S,7R,9R,10S,14R,15R,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl]oxy]-4,5-dimethoxy-6-methyloxan-3-yl] acetate has a molecular weight of 759.98 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6S)-2-[[(1S,2R,5S,7R,9R,10S,14R,15R,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl]oxy]-4,5-dimethoxy-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 15970366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).