(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-[(5S)-3-pyrazin-2-yl-4,5-dihydro-1,2-oxazol-5-yl]but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C41H59N5O11 — CID 10930797

About (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-[(5S)-3-pyrazin-2-yl-4,5-dihydro-1,2-oxazol-5-yl]but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-[(5S)-3-pyrazin-2-yl-4,5-dihydro-1,2-oxazol-5-yl]but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 10930797) has the molecular formula C41H59N5O11 and a molecular weight of 797.95 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-[(5S)-3-pyrazin-2-yl-4,5-dihydro-1,2-oxazol-5-yl]but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-[(5S)-3-pyrazin-2-yl-4,5-dihydro-1,2-oxazol-5-yl]but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 10930797
• Molecular Formula: C41H59N5O11
• Molecular Weight: 797.95 g/mol
• Exact Mass: 797.42
• IUPAC Name: (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-[(5S)-3-pyrazin-2-yl-4,5-dihydro-1,2-oxazol-5-yl]but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• 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]2O)[C@](C)(OCC#CC[C@H]2CC(c3cnccn3)=NO2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C
• InChI: InChI=1S/C41H59N5O11/c1-11-31-41(8)35(44-39(51)56-41)24(4)32(47)22(2)20-40(7,52-17-13-12-14-27-19-28(45-57-27)29-21-42-15-16-43-29)36(25(5)33(48)26(6)37(50)54-31)55-38-34(49)30(46(9)10)18-23(3)53-38/h15-16,21-27,30-31,34-36,38,49H,11,14,17-20H2,1-10H3,(H,44,51)/t22-,23-,24+,25+,26-,27+,30+,31-,34-,35-,36-,38+,40-,41-/m1/s1
• InChIKey: WAUURLSGZAMIJS-RYOQAMJNSA-N
• XLogP: 3.22
• TPSA: 197.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.95
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-[(5S)-3-pyrazin-2-yl-4,5-dihydro-1,2-oxazol-5-yl]but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-[(5S)-3-pyrazin-2-yl-4,5-dihydro-1,2-oxazol-5-yl]but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 10930797) is (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-[(5S)-3-pyrazin-2-yl-4,5-dihydro-1,2-oxazol-5-yl]but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-[(5S)-3-pyrazin-2-yl-4,5-dihydro-1,2-oxazol-5-yl]but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-[(5S)-3-pyrazin-2-yl-4,5-dihydro-1,2-oxazol-5-yl]but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone 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]2O)[C@](C)(OCC#CC[C@H]2CC(c3cnccn3)=NO2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C.

What is the InChIKey of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-[(5S)-3-pyrazin-2-yl-4,5-dihydro-1,2-oxazol-5-yl]but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is WAUURLSGZAMIJS-RYOQAMJNSA-N. The full InChI is InChI=1S/C41H59N5O11/c1-11-31-41(8)35(44-39(51)56-41)24(4)32(47)22(2)20-40(7,52-17-13-12-14-27-19-28(45-57-27)29-21-42-15-16-43-29)36(25(5)33(48)26(6)37(50)54-31)55-38-34(49)30(46(9)10)18-23(3)53-38/h15-16,21-27,30-31,34-36,38,49H,11,14,17-20H2,1-10H3,(H,44,51)/t22-,23-,24+,25+,26-,27+,30+,31-,34-,35-,36-,38+,40-,41-/m1/s1.

What are the key properties of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-[(5S)-3-pyrazin-2-yl-4,5-dihydro-1,2-oxazol-5-yl]but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-[(5S)-3-pyrazin-2-yl-4,5-dihydro-1,2-oxazol-5-yl]but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 797.95 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-[(5S)-3-pyrazin-2-yl-4,5-dihydro-1,2-oxazol-5-yl]but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 10930797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).