[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,4R,5S,6R,8R,11S,12S,19R,20R)-11-ethyl-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-5-yl]oxy]-6-methyloxan-3-yl] acetate

C37H61N3O10 — CID 135850455

About [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,4R,5S,6R,8R,11S,12S,19R,20R)-11-ethyl-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-5-yl]oxy]-6-methyloxan-3-yl] acetate

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,4R,5S,6R,8R,11S,12S,19R,20R)-11-ethyl-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-5-yl]oxy]-6-methyloxan-3-yl] acetate (PubChem CID 135850455) has the molecular formula C37H61N3O10 and a molecular weight of 707.91 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,4R,5S,6R,8R,11S,12S,19R,20R)-11-ethyl-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-5-yl]oxy]-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,4R,5S,6R,8R,11S,12S,19R,20R)-11-ethyl-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-5-yl]oxy]-6-methyloxan-3-yl] acetate
• PubChem CID: 135850455
• Molecular Formula: C37H61N3O10
• Molecular Weight: 707.91 g/mol
• Exact Mass: 707.44
• IUPAC Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,4R,5S,6R,8R,11S,12S,19R,20R)-11-ethyl-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-5-yl]oxy]-6-methyloxan-3-yl] acetate
• 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(C)=O)[C@](C)(OC)C[C@@H](C)C2=NC(C)(C)CN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
• InChI: InChI=1S/C37H61N3O10/c1-15-26-37(11)30-21(4)27(38-35(8,9)18-40(30)34(44)50-37)19(2)17-36(10,45-14)31(22(5)28(42)23(6)32(43)48-26)49-33-29(47-24(7)41)25(39(12)13)16-20(3)46-33/h19-23,25-26,29-31,33H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,25+,26+,29-,30-,31+,33+,36-,37-/m1/s1
• InChIKey: UCBNHZJQBITBKY-DTNATFOISA-N
• XLogP: 4.43
• TPSA: 142.50 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.91
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,4R,5S,6R,8R,11S,12S,19R,20R)-11-ethyl-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-5-yl]oxy]-6-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,4R,5S,6R,8R,11S,12S,19R,20R)-11-ethyl-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-5-yl]oxy]-6-methyloxan-3-yl] acetate (CID 135850455) is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,4R,5S,6R,8R,11S,12S,19R,20R)-11-ethyl-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-5-yl]oxy]-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,4R,5S,6R,8R,11S,12S,19R,20R)-11-ethyl-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-5-yl]oxy]-6-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,4R,5S,6R,8R,11S,12S,19R,20R)-11-ethyl-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-5-yl]oxy]-6-methyloxan-3-yl] acetate 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(C)=O)[C@](C)(OC)C[C@@H](C)C2=NC(C)(C)CN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C.

What is the InChIKey of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,4R,5S,6R,8R,11S,12S,19R,20R)-11-ethyl-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-5-yl]oxy]-6-methyloxan-3-yl] acetate?

The InChIKey is UCBNHZJQBITBKY-DTNATFOISA-N. The full InChI is InChI=1S/C37H61N3O10/c1-15-26-37(11)30-21(4)27(38-35(8,9)18-40(30)34(44)50-37)19(2)17-36(10,45-14)31(22(5)28(42)23(6)32(43)48-26)49-33-29(47-24(7)41)25(39(12)13)16-20(3)46-33/h19-23,25-26,29-31,33H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,25+,26+,29-,30-,31+,33+,36-,37-/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,4R,5S,6R,8R,11S,12S,19R,20R)-11-ethyl-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-5-yl]oxy]-6-methyloxan-3-yl] acetate?

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,4R,5S,6R,8R,11S,12S,19R,20R)-11-ethyl-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-5-yl]oxy]-6-methyloxan-3-yl] acetate has a molecular weight of 707.91 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,4R,5S,6R,8R,11S,12S,19R,20R)-11-ethyl-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-5-yl]oxy]-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 135850455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).