(2R,5R,6R,8R,11R,12S,17S,19R,20R)-11-ethyl-5-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,4,4,6,8,17,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione

About (2R,5R,6R,8R,11R,12S,17S,19R,20R)-11-ethyl-5-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,4,4,6,8,17,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione

(2R,5R,6R,8R,11R,12S,17S,19R,20R)-11-ethyl-5-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,4,4,6,8,17,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (PubChem CID 59078336) has the molecular formula C32H52N2O8 and a molecular weight of 592.77 g/mol. Its IUPAC name is (2R,5R,6R,8R,11R,12S,17S,19R,20R)-11-ethyl-5-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,4,4,6,8,17,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione.

Molecular Properties

Compound Name	(2R,5R,6R,8R,11R,12S,17S,19R,20R)-11-ethyl-5-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,4,4,6,8,17,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
PubChem CID	59078336
Molecular Formula	C32H52N2O8
Molecular Weight	592.77 g/mol
Exact Mass	592.37
IUPAC Name	(2R,5R,6R,8R,11R,12S,17S,19R,20R)-11-ethyl-5-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,4,4,6,8,17,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
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](C)[C@H]2O)C(C)(C)C[C@@H](C)C2=N[C@@H](C)CN3C(=O)O[C@H]1[C@H]3[C@H]2C
InChI	InChI=1S/C32H52N2O8/c1-11-22-27-24-19(6)23(33-17(4)14-34(24)31(38)41-27)16(3)13-32(9,10)28(20(7)26(36)21(8)29(37)40-22)42-30-25(35)15(2)12-18(5)39-30/h15-22,24-25,27-28,30,35H,11-14H2,1-10H3/t15-,16+,17-,18+,19-,20-,21+,22+,24+,25+,27+,28+,30-/m0/s1
InChIKey	UYRLWEUOXVJBSL-UJFIBBFFSA-N
XLogP	4.40
TPSA	123.96 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	3
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.77
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R,8R,11R,12S,17S,19R,20R)-11-ethyl-5-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,4,4,6,8,17,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The IUPAC name of (2R,5R,6R,8R,11R,12S,17S,19R,20R)-11-ethyl-5-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,4,4,6,8,17,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (CID 59078336) is (2R,5R,6R,8R,11R,12S,17S,19R,20R)-11-ethyl-5-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,4,4,6,8,17,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione.

What is the SMILES notation for (2R,5R,6R,8R,11R,12S,17S,19R,20R)-11-ethyl-5-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,4,4,6,8,17,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The canonical SMILES for (2R,5R,6R,8R,11R,12S,17S,19R,20R)-11-ethyl-5-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,4,4,6,8,17,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione 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](C)[C@H]2O)C(C)(C)C[C@@H](C)C2=N[C@@H](C)CN3C(=O)O[C@H]1[C@H]3[C@H]2C.

What is the InChIKey of (2R,5R,6R,8R,11R,12S,17S,19R,20R)-11-ethyl-5-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,4,4,6,8,17,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The InChIKey is UYRLWEUOXVJBSL-UJFIBBFFSA-N. The full InChI is InChI=1S/C32H52N2O8/c1-11-22-27-24-19(6)23(33-17(4)14-34(24)31(38)41-27)16(3)13-32(9,10)28(20(7)26(36)21(8)29(37)40-22)42-30-25(35)15(2)12-18(5)39-30/h15-22,24-25,27-28,30,35H,11-14H2,1-10H3/t15-,16+,17-,18+,19-,20-,21+,22+,24+,25+,27+,28+,30-/m0/s1.

What are the key properties of (2R,5R,6R,8R,11R,12S,17S,19R,20R)-11-ethyl-5-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,4,4,6,8,17,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

(2R,5R,6R,8R,11R,12S,17S,19R,20R)-11-ethyl-5-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,4,4,6,8,17,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione has a molecular weight of 592.77 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,6R,8R,11R,12S,17S,19R,20R)-11-ethyl-5-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,4,4,6,8,17,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione is sourced from PubChem (CID 59078336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).