4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-3-phenylmethoxycarbonyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-methyloxane-2-carboxylic acid

C41H62N2O12 — CID 167532734

About 4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-3-phenylmethoxycarbonyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-methyloxane-2-carboxylic acid

4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-3-phenylmethoxycarbonyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-methyloxane-2-carboxylic acid (PubChem CID 167532734) has the molecular formula C41H62N2O12 and a molecular weight of 774.95 g/mol. Its IUPAC name is 4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-3-phenylmethoxycarbonyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-methyloxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-3-phenylmethoxycarbonyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-methyloxane-2-carboxylic acid
• PubChem CID: 167532734
• Molecular Formula: C41H62N2O12
• Molecular Weight: 774.95 g/mol
• Exact Mass: 774.43
• IUPAC Name: 4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-3-phenylmethoxycarbonyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-methyloxane-2-carboxylic acid
• SMILES: CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](OC2OC(C(=O)O)CC(N(C)C)C2C)[C@](C)(OC)C[C@@H](C)CN(C(=O)OCc2ccccc2)[C@H](C)[C@H]2CC(=O)O[C@@]21C
• InChI: InChI=1S/C41H62N2O12/c1-12-32-41(8)29(18-33(44)55-41)27(6)43(39(49)51-22-28-16-14-13-15-17-28)21-23(2)20-40(7,50-11)35(25(4)34(45)26(5)37(48)53-32)54-38-24(3)30(42(9)10)19-31(52-38)36(46)47/h13-17,23-27,29-32,35,38H,12,18-22H2,1-11H3,(H,46,47)/t23-,24?,25+,26?,27-,29-,30?,31?,32-,35-,38?,40-,41+/m1/s1
• InChIKey: AEPZANSHBCEMBZ-GBVNXENBSA-N
• XLogP: 5.09
• TPSA: 167.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.95
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-3-phenylmethoxycarbonyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-methyloxane-2-carboxylic acid?

The IUPAC name of 4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-3-phenylmethoxycarbonyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-methyloxane-2-carboxylic acid (CID 167532734) is 4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-3-phenylmethoxycarbonyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-methyloxane-2-carboxylic acid.

What is the SMILES notation for 4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-3-phenylmethoxycarbonyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-methyloxane-2-carboxylic acid?

The canonical SMILES for 4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-3-phenylmethoxycarbonyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-methyloxane-2-carboxylic acid is CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](OC2OC(C(=O)O)CC(N(C)C)C2C)[C@](C)(OC)C[C@@H](C)CN(C(=O)OCc2ccccc2)[C@H](C)[C@H]2CC(=O)O[C@@]21C.

What is the InChIKey of 4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-3-phenylmethoxycarbonyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-methyloxane-2-carboxylic acid?

The InChIKey is AEPZANSHBCEMBZ-GBVNXENBSA-N. The full InChI is InChI=1S/C41H62N2O12/c1-12-32-41(8)29(18-33(44)55-41)27(6)43(39(49)51-22-28-16-14-13-15-17-28)21-23(2)20-40(7,50-11)35(25(4)34(45)26(5)37(48)53-32)54-38-24(3)30(42(9)10)19-31(52-38)36(46)47/h13-17,23-27,29-32,35,38H,12,18-22H2,1-11H3,(H,46,47)/t23-,24?,25+,26?,27-,29-,30?,31?,32-,35-,38?,40-,41+/m1/s1.

What are the key properties of 4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-3-phenylmethoxycarbonyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-methyloxane-2-carboxylic acid?

4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-3-phenylmethoxycarbonyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-methyloxane-2-carboxylic acid has a molecular weight of 774.95 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-3-phenylmethoxycarbonyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-methyloxane-2-carboxylic acid is sourced from PubChem (CID 167532734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).