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

C37H63N3O10 — CID 10941554

About [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,4R,5R,6S,7S,8R,11R,12S,19R,20R)-11-ethyl-7-hydroxy-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-9,14-dioxo-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,5R,6S,7S,8R,11R,12S,19R,20R)-11-ethyl-7-hydroxy-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-9,14-dioxo-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 10941554) has the molecular formula C37H63N3O10 and a molecular weight of 709.92 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,4R,5R,6S,7S,8R,11R,12S,19R,20R)-11-ethyl-7-hydroxy-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-9,14-dioxo-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,5R,6S,7S,8R,11R,12S,19R,20R)-11-ethyl-7-hydroxy-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-9,14-dioxo-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: 10941554
• Molecular Formula: C37H63N3O10
• Molecular Weight: 709.92 g/mol
• Exact Mass: 709.45
• IUPAC Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,4R,5R,6S,7S,8R,11R,12S,19R,20R)-11-ethyl-7-hydroxy-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-9,14-dioxo-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@@H](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/C37H63N3O10/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/h19-23,25-26,28-31,33,42H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,25+,26-,28+,29-,30-,31-,33+,36-,37-/m1/s1
• InChIKey: KTSQRKINNBUJHK-GCHYVWDRSA-N
• XLogP: 4.22
• TPSA: 145.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.92
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,4R,5R,6S,7S,8R,11R,12S,19R,20R)-11-ethyl-7-hydroxy-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-9,14-dioxo-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,5R,6S,7S,8R,11R,12S,19R,20R)-11-ethyl-7-hydroxy-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-9,14-dioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-5-yl]oxy]-6-methyloxan-3-yl] acetate (CID 10941554) is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,4R,5R,6S,7S,8R,11R,12S,19R,20R)-11-ethyl-7-hydroxy-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-9,14-dioxo-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,5R,6S,7S,8R,11R,12S,19R,20R)-11-ethyl-7-hydroxy-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-9,14-dioxo-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,5R,6S,7S,8R,11R,12S,19R,20R)-11-ethyl-7-hydroxy-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-9,14-dioxo-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@@H](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,5R,6S,7S,8R,11R,12S,19R,20R)-11-ethyl-7-hydroxy-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-9,14-dioxo-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 KTSQRKINNBUJHK-GCHYVWDRSA-N. The full InChI is InChI=1S/C37H63N3O10/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/h19-23,25-26,28-31,33,42H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,25+,26-,28+,29-,30-,31-,33+,36-,37-/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,4R,5R,6S,7S,8R,11R,12S,19R,20R)-11-ethyl-7-hydroxy-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-9,14-dioxo-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,5R,6S,7S,8R,11R,12S,19R,20R)-11-ethyl-7-hydroxy-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-9,14-dioxo-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 709.92 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 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,5R,6S,7S,8R,11R,12S,19R,20R)-11-ethyl-7-hydroxy-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-9,14-dioxo-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 10941554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).