(1S,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[2-(2-naphthalen-2-ylethoxy)ethylidene]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione

C45H66N2O10 — CID 11527923

About (1S,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[2-(2-naphthalen-2-ylethoxy)ethylidene]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione

(1S,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[2-(2-naphthalen-2-ylethoxy)ethylidene]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione (PubChem CID 11527923) has the molecular formula C45H66N2O10 and a molecular weight of 795.03 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[2-(2-naphthalen-2-ylethoxy)ethylidene]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione.

Molecular Properties

• Compound Name: (1S,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[2-(2-naphthalen-2-ylethoxy)ethylidene]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione
• PubChem CID: 11527923
• Molecular Formula: C45H66N2O10
• Molecular Weight: 795.03 g/mol
• Exact Mass: 794.47
• IUPAC Name: (1S,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[2-(2-naphthalen-2-ylethoxy)ethylidene]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=C\COCCc2ccc3ccccc3c2)[C@H](C)[C@@H]2NC(=O)O[C@]12C
• InChI: InChI=1S/C45H66N2O10/c1-12-36-45(8)39(46-43(51)57-45)28(4)34(20-22-53-21-19-31-17-18-32-15-13-14-16-33(32)24-31)26(2)25-44(7,52-11)40(29(5)37(48)30(6)41(50)55-36)56-42-38(49)35(47(9)10)23-27(3)54-42/h13-18,20,24,26-30,35-36,38-40,42,49H,12,19,21-23,25H2,1-11H3,(H,46,51)/b34-20+/t26-,27-,28+,29+,30-,35+,36-,38-,39+,40-,42?,44-,45-/m1/s1
• InChIKey: HMWGECABOAPOPS-FLDJDUJBSA-N
• XLogP: 6.25
• TPSA: 142.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.03
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[2-(2-naphthalen-2-ylethoxy)ethylidene]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione?

The IUPAC name of (1S,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[2-(2-naphthalen-2-ylethoxy)ethylidene]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione (CID 11527923) is (1S,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[2-(2-naphthalen-2-ylethoxy)ethylidene]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione.

What is the SMILES notation for (1S,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[2-(2-naphthalen-2-ylethoxy)ethylidene]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione?

The canonical SMILES for (1S,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[2-(2-naphthalen-2-ylethoxy)ethylidene]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=C\COCCc2ccc3ccccc3c2)[C@H](C)[C@@H]2NC(=O)O[C@]12C.

What is the InChIKey of (1S,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[2-(2-naphthalen-2-ylethoxy)ethylidene]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione?

The InChIKey is HMWGECABOAPOPS-FLDJDUJBSA-N. The full InChI is InChI=1S/C45H66N2O10/c1-12-36-45(8)39(46-43(51)57-45)28(4)34(20-22-53-21-19-31-17-18-32-15-13-14-16-33(32)24-31)26(2)25-44(7,52-11)40(29(5)37(48)30(6)41(50)55-36)56-42-38(49)35(47(9)10)23-27(3)54-42/h13-18,20,24,26-30,35-36,38-40,42,49H,12,19,21-23,25H2,1-11H3,(H,46,51)/b34-20+/t26-,27-,28+,29+,30-,35+,36-,38-,39+,40-,42?,44-,45-/m1/s1.

What are the key properties of (1S,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[2-(2-naphthalen-2-ylethoxy)ethylidene]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione?

(1S,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[2-(2-naphthalen-2-ylethoxy)ethylidene]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione has a molecular weight of 795.03 g/mol, XLogP of 6.25, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[2-(2-naphthalen-2-ylethoxy)ethylidene]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione is sourced from PubChem (CID 11527923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).