[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(6R,9R,11R,12R,13R,15R,16S,17S,18R)-6-ethyl-16,18-dihydroxy-13-methoxy-4,9,11,13,15,17-hexamethyl-8,10-dioxo-7-oxa-2,3-diazaspiro[4.13]octadec-1-en-12-yl]oxy]-6-methyloxan-3-yl] benzoate

C39H61N3O10 — CID 50905395

About [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(6R,9R,11R,12R,13R,15R,16S,17S,18R)-6-ethyl-16,18-dihydroxy-13-methoxy-4,9,11,13,15,17-hexamethyl-8,10-dioxo-7-oxa-2,3-diazaspiro[4.13]octadec-1-en-12-yl]oxy]-6-methyloxan-3-yl] benzoate

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(6R,9R,11R,12R,13R,15R,16S,17S,18R)-6-ethyl-16,18-dihydroxy-13-methoxy-4,9,11,13,15,17-hexamethyl-8,10-dioxo-7-oxa-2,3-diazaspiro[4.13]octadec-1-en-12-yl]oxy]-6-methyloxan-3-yl] benzoate (PubChem CID 50905395) has the molecular formula C39H61N3O10 and a molecular weight of 731.93 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(6R,9R,11R,12R,13R,15R,16S,17S,18R)-6-ethyl-16,18-dihydroxy-13-methoxy-4,9,11,13,15,17-hexamethyl-8,10-dioxo-7-oxa-2,3-diazaspiro[4.13]octadec-1-en-12-yl]oxy]-6-methyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(6R,9R,11R,12R,13R,15R,16S,17S,18R)-6-ethyl-16,18-dihydroxy-13-methoxy-4,9,11,13,15,17-hexamethyl-8,10-dioxo-7-oxa-2,3-diazaspiro[4.13]octadec-1-en-12-yl]oxy]-6-methyloxan-3-yl] benzoate
• PubChem CID: 50905395
• Molecular Formula: C39H61N3O10
• Molecular Weight: 731.93 g/mol
• Exact Mass: 731.44
• IUPAC Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(6R,9R,11R,12R,13R,15R,16S,17S,18R)-6-ethyl-16,18-dihydroxy-13-methoxy-4,9,11,13,15,17-hexamethyl-8,10-dioxo-7-oxa-2,3-diazaspiro[4.13]octadec-1-en-12-yl]oxy]-6-methyloxan-3-yl] benzoate
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@](C)(OC)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)C12C=NNC2C
• InChI: InChI=1S/C39H61N3O10/c1-12-29-39(20-40-41-26(39)7)33(45)23(4)30(43)21(2)19-38(8,48-11)34(24(5)31(44)25(6)35(46)50-29)52-37-32(28(42(9)10)18-22(3)49-37)51-36(47)27-16-14-13-15-17-27/h13-17,20-26,28-30,32-34,37,41,43,45H,12,18-19H2,1-11H3/t21-,22-,23+,24+,25-,26?,28+,29-,30+,32-,33-,34-,37+,38-,39?/m1/s1
• InChIKey: RJNYPHSZJVNAPR-LTYJSQNVSA-N
• XLogP: 3.59
• TPSA: 165.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.93
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(6R,9R,11R,12R,13R,15R,16S,17S,18R)-6-ethyl-16,18-dihydroxy-13-methoxy-4,9,11,13,15,17-hexamethyl-8,10-dioxo-7-oxa-2,3-diazaspiro[4.13]octadec-1-en-12-yl]oxy]-6-methyloxan-3-yl] benzoate?

The IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(6R,9R,11R,12R,13R,15R,16S,17S,18R)-6-ethyl-16,18-dihydroxy-13-methoxy-4,9,11,13,15,17-hexamethyl-8,10-dioxo-7-oxa-2,3-diazaspiro[4.13]octadec-1-en-12-yl]oxy]-6-methyloxan-3-yl] benzoate (CID 50905395) is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(6R,9R,11R,12R,13R,15R,16S,17S,18R)-6-ethyl-16,18-dihydroxy-13-methoxy-4,9,11,13,15,17-hexamethyl-8,10-dioxo-7-oxa-2,3-diazaspiro[4.13]octadec-1-en-12-yl]oxy]-6-methyloxan-3-yl] benzoate.

What is the SMILES notation for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(6R,9R,11R,12R,13R,15R,16S,17S,18R)-6-ethyl-16,18-dihydroxy-13-methoxy-4,9,11,13,15,17-hexamethyl-8,10-dioxo-7-oxa-2,3-diazaspiro[4.13]octadec-1-en-12-yl]oxy]-6-methyloxan-3-yl] benzoate?

The canonical SMILES for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(6R,9R,11R,12R,13R,15R,16S,17S,18R)-6-ethyl-16,18-dihydroxy-13-methoxy-4,9,11,13,15,17-hexamethyl-8,10-dioxo-7-oxa-2,3-diazaspiro[4.13]octadec-1-en-12-yl]oxy]-6-methyloxan-3-yl] benzoate is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@](C)(OC)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)C12C=NNC2C.

What is the InChIKey of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(6R,9R,11R,12R,13R,15R,16S,17S,18R)-6-ethyl-16,18-dihydroxy-13-methoxy-4,9,11,13,15,17-hexamethyl-8,10-dioxo-7-oxa-2,3-diazaspiro[4.13]octadec-1-en-12-yl]oxy]-6-methyloxan-3-yl] benzoate?

The InChIKey is RJNYPHSZJVNAPR-LTYJSQNVSA-N. The full InChI is InChI=1S/C39H61N3O10/c1-12-29-39(20-40-41-26(39)7)33(45)23(4)30(43)21(2)19-38(8,48-11)34(24(5)31(44)25(6)35(46)50-29)52-37-32(28(42(9)10)18-22(3)49-37)51-36(47)27-16-14-13-15-17-27/h13-17,20-26,28-30,32-34,37,41,43,45H,12,18-19H2,1-11H3/t21-,22-,23+,24+,25-,26?,28+,29-,30+,32-,33-,34-,37+,38-,39?/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(6R,9R,11R,12R,13R,15R,16S,17S,18R)-6-ethyl-16,18-dihydroxy-13-methoxy-4,9,11,13,15,17-hexamethyl-8,10-dioxo-7-oxa-2,3-diazaspiro[4.13]octadec-1-en-12-yl]oxy]-6-methyloxan-3-yl] benzoate?

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(6R,9R,11R,12R,13R,15R,16S,17S,18R)-6-ethyl-16,18-dihydroxy-13-methoxy-4,9,11,13,15,17-hexamethyl-8,10-dioxo-7-oxa-2,3-diazaspiro[4.13]octadec-1-en-12-yl]oxy]-6-methyloxan-3-yl] benzoate has a molecular weight of 731.93 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(6R,9R,11R,12R,13R,15R,16S,17S,18R)-6-ethyl-16,18-dihydroxy-13-methoxy-4,9,11,13,15,17-hexamethyl-8,10-dioxo-7-oxa-2,3-diazaspiro[4.13]octadec-1-en-12-yl]oxy]-6-methyloxan-3-yl] benzoate is sourced from PubChem (CID 50905395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).