(1R,2R,3R,8R,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,17,20-hexamethyl-18-[(E)-2-phenylethenyl]-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-ene-5,7-dione

C41H64N2O9 — CID 10395148

About (1R,2R,3R,8R,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,17,20-hexamethyl-18-[(E)-2-phenylethenyl]-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-ene-5,7-dione

(1R,2R,3R,8R,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,17,20-hexamethyl-18-[(E)-2-phenylethenyl]-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-ene-5,7-dione (PubChem CID 10395148) has the molecular formula C41H64N2O9 and a molecular weight of 728.97 g/mol. Its IUPAC name is (1R,2R,3R,8R,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,17,20-hexamethyl-18-[(E)-2-phenylethenyl]-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-ene-5,7-dione.

Molecular Properties

• Compound Name: (1R,2R,3R,8R,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,17,20-hexamethyl-18-[(E)-2-phenylethenyl]-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-ene-5,7-dione
• PubChem CID: 10395148
• Molecular Formula: C41H64N2O9
• Molecular Weight: 728.97 g/mol
• Exact Mass: 728.46
• IUPAC Name: (1R,2R,3R,8R,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,17,20-hexamethyl-18-[(E)-2-phenylethenyl]-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-ene-5,7-dione
• SMILES: CC[C@H]1OC(=O)C(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@@]2(C)C[C@@H](C)CN(/C=C/c3ccccc3)[C@H](C)[C@@H](OC/C=C\CO2)[C@]1(C)O
• InChI: InChI=1S/C41H64N2O9/c1-11-33-41(8,47)37-30(6)43(20-19-31-17-13-12-14-18-31)25-26(2)24-40(7,49-22-16-15-21-48-37)36(28(4)34(44)29(5)38(46)51-33)52-39-35(45)32(42(9)10)23-27(3)50-39/h12-20,26-30,32-33,35-37,39,45,47H,11,21-25H2,1-10H3/b16-15-,20-19+/t26-,27-,28+,29?,30-,32+,33-,35-,36-,37-,39+,40-,41-/m1/s1
• InChIKey: MBXYLONMMJDYPL-ALICDSRASA-N
• XLogP: 4.84
• TPSA: 127.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.97
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,8R,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,17,20-hexamethyl-18-[(E)-2-phenylethenyl]-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-ene-5,7-dione?

The IUPAC name of (1R,2R,3R,8R,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,17,20-hexamethyl-18-[(E)-2-phenylethenyl]-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-ene-5,7-dione (CID 10395148) is (1R,2R,3R,8R,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,17,20-hexamethyl-18-[(E)-2-phenylethenyl]-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-ene-5,7-dione.

What is the SMILES notation for (1R,2R,3R,8R,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,17,20-hexamethyl-18-[(E)-2-phenylethenyl]-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-ene-5,7-dione?

The canonical SMILES for (1R,2R,3R,8R,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,17,20-hexamethyl-18-[(E)-2-phenylethenyl]-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-ene-5,7-dione is CC[C@H]1OC(=O)C(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@@]2(C)C[C@@H](C)CN(/C=C/c3ccccc3)[C@H](C)[C@@H](OC/C=C\CO2)[C@]1(C)O.

What is the InChIKey of (1R,2R,3R,8R,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,17,20-hexamethyl-18-[(E)-2-phenylethenyl]-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-ene-5,7-dione?

The InChIKey is MBXYLONMMJDYPL-ALICDSRASA-N. The full InChI is InChI=1S/C41H64N2O9/c1-11-33-41(8,47)37-30(6)43(20-19-31-17-13-12-14-18-31)25-26(2)24-40(7,49-22-16-15-21-48-37)36(28(4)34(44)29(5)38(46)51-33)52-39-35(45)32(42(9)10)23-27(3)50-39/h12-20,26-30,32-33,35-37,39,45,47H,11,21-25H2,1-10H3/b16-15-,20-19+/t26-,27-,28+,29?,30-,32+,33-,35-,36-,37-,39+,40-,41-/m1/s1.

What are the key properties of (1R,2R,3R,8R,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,17,20-hexamethyl-18-[(E)-2-phenylethenyl]-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-ene-5,7-dione?

(1R,2R,3R,8R,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,17,20-hexamethyl-18-[(E)-2-phenylethenyl]-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-ene-5,7-dione has a molecular weight of 728.97 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3R,8R,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,17,20-hexamethyl-18-[(E)-2-phenylethenyl]-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-ene-5,7-dione is sourced from PubChem (CID 10395148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).