(1S,2R,3R,6R,8R,9R,10R,13E,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-13-hydroxyimino-2,6,8,10,16,19-hexamethyl-18-propyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione

C35H63N3O10 — CID 23281356

About (1S,2R,3R,6R,8R,9R,10R,13E,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-13-hydroxyimino-2,6,8,10,16,19-hexamethyl-18-propyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione

(1S,2R,3R,6R,8R,9R,10R,13E,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-13-hydroxyimino-2,6,8,10,16,19-hexamethyl-18-propyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione (PubChem CID 23281356) has the molecular formula C35H63N3O10 and a molecular weight of 685.90 g/mol. Its IUPAC name is (1S,2R,3R,6R,8R,9R,10R,13E,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-13-hydroxyimino-2,6,8,10,16,19-hexamethyl-18-propyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione.

Molecular Properties

• Compound Name: (1S,2R,3R,6R,8R,9R,10R,13E,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-13-hydroxyimino-2,6,8,10,16,19-hexamethyl-18-propyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione
• PubChem CID: 23281356
• Molecular Formula: C35H63N3O10
• Molecular Weight: 685.90 g/mol
• Exact Mass: 685.45
• IUPAC Name: (1S,2R,3R,6R,8R,9R,10R,13E,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-13-hydroxyimino-2,6,8,10,16,19-hexamethyl-18-propyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione
• SMILES: CCCN1C[C@H](C)[C@@H]2OC/C(=N\O)CO[C@](C)(C[C@H]1C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O
• InChI: InChI=1S/C35H63N3O10/c1-12-14-38-17-20(3)30-35(9,42)27(13-2)47-32(41)24(7)28(39)23(6)31(48-33-29(40)26(37(10)11)15-22(5)46-33)34(8,16-21(38)4)45-19-25(36-43)18-44-30/h20-24,26-27,29-31,33,40,42-43H,12-19H2,1-11H3/b36-25+/t20-,21+,22+,23-,24+,26-,27+,29+,30-,31+,33-,34+,35+/m0/s1
• InChIKey: LOUPBITUGQSIIC-DMMZUBNZSA-N
• XLogP: 2.86
• TPSA: 159.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.90
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,6R,8R,9R,10R,13E,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-13-hydroxyimino-2,6,8,10,16,19-hexamethyl-18-propyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione?

The IUPAC name of (1S,2R,3R,6R,8R,9R,10R,13E,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-13-hydroxyimino-2,6,8,10,16,19-hexamethyl-18-propyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione (CID 23281356) is (1S,2R,3R,6R,8R,9R,10R,13E,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-13-hydroxyimino-2,6,8,10,16,19-hexamethyl-18-propyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione.

What is the SMILES notation for (1S,2R,3R,6R,8R,9R,10R,13E,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-13-hydroxyimino-2,6,8,10,16,19-hexamethyl-18-propyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione?

The canonical SMILES for (1S,2R,3R,6R,8R,9R,10R,13E,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-13-hydroxyimino-2,6,8,10,16,19-hexamethyl-18-propyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione is CCCN1C[C@H](C)[C@@H]2OC/C(=N\O)CO[C@](C)(C[C@H]1C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O.

What is the InChIKey of (1S,2R,3R,6R,8R,9R,10R,13E,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-13-hydroxyimino-2,6,8,10,16,19-hexamethyl-18-propyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione?

The InChIKey is LOUPBITUGQSIIC-DMMZUBNZSA-N. The full InChI is InChI=1S/C35H63N3O10/c1-12-14-38-17-20(3)30-35(9,42)27(13-2)47-32(41)24(7)28(39)23(6)31(48-33-29(40)26(37(10)11)15-22(5)46-33)34(8,16-21(38)4)45-19-25(36-43)18-44-30/h20-24,26-27,29-31,33,40,42-43H,12-19H2,1-11H3/b36-25+/t20-,21+,22+,23-,24+,26-,27+,29+,30-,31+,33-,34+,35+/m0/s1.

What are the key properties of (1S,2R,3R,6R,8R,9R,10R,13E,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-13-hydroxyimino-2,6,8,10,16,19-hexamethyl-18-propyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione?

(1S,2R,3R,6R,8R,9R,10R,13E,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-13-hydroxyimino-2,6,8,10,16,19-hexamethyl-18-propyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione has a molecular weight of 685.90 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R,6R,8R,9R,10R,13E,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-13-hydroxyimino-2,6,8,10,16,19-hexamethyl-18-propyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione is sourced from PubChem (CID 23281356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).