(1S,3R,4R,8S,9R,12R,14R,16S)-9-ethyl-16-[[(2R,3R,4S,6R)-2-hydroxy-6-methyl-4-[methyl(propyl)amino]oxan-3-yl]oxymethyl]-3,8,12,14-tetramethyl-7,10,17-trioxa-5-azatricyclo[14.3.1.04,8]icos-18-ene-2,6,11,13-tetrone

About (1S,3R,4R,8S,9R,12R,14R,16S)-9-ethyl-16-[[(2R,3R,4S,6R)-2-hydroxy-6-methyl-4-[methyl(propyl)amino]oxan-3-yl]oxymethyl]-3,8,12,14-tetramethyl-7,10,17-trioxa-5-azatricyclo[14.3.1.04,8]icos-18-ene-2,6,11,13-tetrone

(1S,3R,4R,8S,9R,12R,14R,16S)-9-ethyl-16-[[(2R,3R,4S,6R)-2-hydroxy-6-methyl-4-[methyl(propyl)amino]oxan-3-yl]oxymethyl]-3,8,12,14-tetramethyl-7,10,17-trioxa-5-azatricyclo[14.3.1.04,8]icos-18-ene-2,6,11,13-tetrone (PubChem CID 142879247) has the molecular formula C33H52N2O10 and a molecular weight of 636.78 g/mol. Its IUPAC name is (1S,3R,4R,8S,9R,12R,14R,16S)-9-ethyl-16-[[(2R,3R,4S,6R)-2-hydroxy-6-methyl-4-[methyl(propyl)amino]oxan-3-yl]oxymethyl]-3,8,12,14-tetramethyl-7,10,17-trioxa-5-azatricyclo[14.3.1.04,8]icos-18-ene-2,6,11,13-tetrone.

Molecular Properties

Compound Name	(1S,3R,4R,8S,9R,12R,14R,16S)-9-ethyl-16-[[(2R,3R,4S,6R)-2-hydroxy-6-methyl-4-[methyl(propyl)amino]oxan-3-yl]oxymethyl]-3,8,12,14-tetramethyl-7,10,17-trioxa-5-azatricyclo[14.3.1.04,8]icos-18-ene-2,6,11,13-tetrone
PubChem CID	142879247
Molecular Formula	C33H52N2O10
Molecular Weight	636.78 g/mol
Exact Mass	636.36
IUPAC Name	(1S,3R,4R,8S,9R,12R,14R,16S)-9-ethyl-16-[[(2R,3R,4S,6R)-2-hydroxy-6-methyl-4-[methyl(propyl)amino]oxan-3-yl]oxymethyl]-3,8,12,14-tetramethyl-7,10,17-trioxa-5-azatricyclo[14.3.1.04,8]icos-18-ene-2,6,11,13-tetrone
SMILES	CCCN(C)[C@H]1C[C@@H](C)O[C@@H](O)[C@@H]1OC[C@@]12C[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N[C@@H]3[C@@H](C)C(=O)[C@H](C=CO1)C2
InChI	InChI=1S/C33H52N2O10/c1-9-12-35(8)23-14-19(4)43-30(39)27(23)41-17-33-15-18(3)25(36)21(6)29(38)44-24(10-2)32(7)28(34-31(40)45-32)20(5)26(37)22(16-33)11-13-42-33/h11,13,18-24,27-28,30,39H,9-10,12,14-17H2,1-8H3,(H,34,40)/t18-,19-,20+,21-,22-,23+,24-,27-,28-,30-,32-,33+/m1/s1
InChIKey	SGDYPOXNFXTLEB-NZLQSZNKSA-N
XLogP	3.14
TPSA	149.93 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	7
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.78
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,8S,9R,12R,14R,16S)-9-ethyl-16-[[(2R,3R,4S,6R)-2-hydroxy-6-methyl-4-[methyl(propyl)amino]oxan-3-yl]oxymethyl]-3,8,12,14-tetramethyl-7,10,17-trioxa-5-azatricyclo[14.3.1.04,8]icos-18-ene-2,6,11,13-tetrone?

The IUPAC name of (1S,3R,4R,8S,9R,12R,14R,16S)-9-ethyl-16-[[(2R,3R,4S,6R)-2-hydroxy-6-methyl-4-[methyl(propyl)amino]oxan-3-yl]oxymethyl]-3,8,12,14-tetramethyl-7,10,17-trioxa-5-azatricyclo[14.3.1.04,8]icos-18-ene-2,6,11,13-tetrone (CID 142879247) is (1S,3R,4R,8S,9R,12R,14R,16S)-9-ethyl-16-[[(2R,3R,4S,6R)-2-hydroxy-6-methyl-4-[methyl(propyl)amino]oxan-3-yl]oxymethyl]-3,8,12,14-tetramethyl-7,10,17-trioxa-5-azatricyclo[14.3.1.04,8]icos-18-ene-2,6,11,13-tetrone.

What is the SMILES notation for (1S,3R,4R,8S,9R,12R,14R,16S)-9-ethyl-16-[[(2R,3R,4S,6R)-2-hydroxy-6-methyl-4-[methyl(propyl)amino]oxan-3-yl]oxymethyl]-3,8,12,14-tetramethyl-7,10,17-trioxa-5-azatricyclo[14.3.1.04,8]icos-18-ene-2,6,11,13-tetrone?

The canonical SMILES for (1S,3R,4R,8S,9R,12R,14R,16S)-9-ethyl-16-[[(2R,3R,4S,6R)-2-hydroxy-6-methyl-4-[methyl(propyl)amino]oxan-3-yl]oxymethyl]-3,8,12,14-tetramethyl-7,10,17-trioxa-5-azatricyclo[14.3.1.04,8]icos-18-ene-2,6,11,13-tetrone is CCCN(C)[C@H]1C[C@@H](C)O[C@@H](O)[C@@H]1OC[C@@]12C[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N[C@@H]3[C@@H](C)C(=O)[C@H](C=CO1)C2.

What is the InChIKey of (1S,3R,4R,8S,9R,12R,14R,16S)-9-ethyl-16-[[(2R,3R,4S,6R)-2-hydroxy-6-methyl-4-[methyl(propyl)amino]oxan-3-yl]oxymethyl]-3,8,12,14-tetramethyl-7,10,17-trioxa-5-azatricyclo[14.3.1.04,8]icos-18-ene-2,6,11,13-tetrone?

The InChIKey is SGDYPOXNFXTLEB-NZLQSZNKSA-N. The full InChI is InChI=1S/C33H52N2O10/c1-9-12-35(8)23-14-19(4)43-30(39)27(23)41-17-33-15-18(3)25(36)21(6)29(38)44-24(10-2)32(7)28(34-31(40)45-32)20(5)26(37)22(16-33)11-13-42-33/h11,13,18-24,27-28,30,39H,9-10,12,14-17H2,1-8H3,(H,34,40)/t18-,19-,20+,21-,22-,23+,24-,27-,28-,30-,32-,33+/m1/s1.

What are the key properties of (1S,3R,4R,8S,9R,12R,14R,16S)-9-ethyl-16-[[(2R,3R,4S,6R)-2-hydroxy-6-methyl-4-[methyl(propyl)amino]oxan-3-yl]oxymethyl]-3,8,12,14-tetramethyl-7,10,17-trioxa-5-azatricyclo[14.3.1.04,8]icos-18-ene-2,6,11,13-tetrone?

(1S,3R,4R,8S,9R,12R,14R,16S)-9-ethyl-16-[[(2R,3R,4S,6R)-2-hydroxy-6-methyl-4-[methyl(propyl)amino]oxan-3-yl]oxymethyl]-3,8,12,14-tetramethyl-7,10,17-trioxa-5-azatricyclo[14.3.1.04,8]icos-18-ene-2,6,11,13-tetrone has a molecular weight of 636.78 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4R,8S,9R,12R,14R,16S)-9-ethyl-16-[[(2R,3R,4S,6R)-2-hydroxy-6-methyl-4-[methyl(propyl)amino]oxan-3-yl]oxymethyl]-3,8,12,14-tetramethyl-7,10,17-trioxa-5-azatricyclo[14.3.1.04,8]icos-18-ene-2,6,11,13-tetrone is sourced from PubChem (CID 142879247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).