[(1S,2R,5R,6S,7S,8R,9S,11R,13S,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 3-methylbutanoate

C45H71ClN2O11 — CID 11457166

About [(1S,2R,5R,6S,7S,8R,9S,11R,13S,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 3-methylbutanoate

[(1S,2R,5R,6S,7S,8R,9S,11R,13S,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 3-methylbutanoate (PubChem CID 11457166) has the molecular formula C45H71ClN2O11 and a molecular weight of 851.52 g/mol. Its IUPAC name is [(1S,2R,5R,6S,7S,8R,9S,11R,13S,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,2R,5R,6S,7S,8R,9S,11R,13S,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 3-methylbutanoate
• PubChem CID: 11457166
• Molecular Formula: C45H71ClN2O11
• Molecular Weight: 851.52 g/mol
• Exact Mass: 850.47
• IUPAC Name: [(1S,2R,5R,6S,7S,8R,9S,11R,13S,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 3-methylbutanoate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CC(C)C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
• InChI: InChI=1S/C45H71ClN2O11/c1-14-34-45(11)39(48(43(53)59-45)21-20-31-16-18-32(46)19-17-31)28(7)36(50)26(5)24-44(10,54-13)40(58-42-37(51)33(47(12)15-2)23-27(6)55-42)29(8)38(30(9)41(52)56-34)57-35(49)22-25(3)4/h16-19,25-30,33-34,37-40,42,51H,14-15,20-24H2,1-13H3/t26-,27-,28-,29+,30-,33+,34-,37-,38+,39-,40-,42+,44+,45-/m1/s1
• InChIKey: UWYFOMAWHCHRQF-BYOWBPKASA-N
• XLogP: 6.87
• TPSA: 150.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.52
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6S,7S,8R,9S,11R,13S,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 3-methylbutanoate?

The IUPAC name of [(1S,2R,5R,6S,7S,8R,9S,11R,13S,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 3-methylbutanoate (CID 11457166) is [(1S,2R,5R,6S,7S,8R,9S,11R,13S,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 3-methylbutanoate.

What is the SMILES notation for [(1S,2R,5R,6S,7S,8R,9S,11R,13S,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 3-methylbutanoate?

The canonical SMILES for [(1S,2R,5R,6S,7S,8R,9S,11R,13S,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 3-methylbutanoate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CC(C)C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C.

What is the InChIKey of [(1S,2R,5R,6S,7S,8R,9S,11R,13S,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 3-methylbutanoate?

The InChIKey is UWYFOMAWHCHRQF-BYOWBPKASA-N. The full InChI is InChI=1S/C45H71ClN2O11/c1-14-34-45(11)39(48(43(53)59-45)21-20-31-16-18-32(46)19-17-31)28(7)36(50)26(5)24-44(10,54-13)40(58-42-37(51)33(47(12)15-2)23-27(6)55-42)29(8)38(30(9)41(52)56-34)57-35(49)22-25(3)4/h16-19,25-30,33-34,37-40,42,51H,14-15,20-24H2,1-13H3/t26-,27-,28-,29+,30-,33+,34-,37-,38+,39-,40-,42+,44+,45-/m1/s1.

What are the key properties of [(1S,2R,5R,6S,7S,8R,9S,11R,13S,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 3-methylbutanoate?

[(1S,2R,5R,6S,7S,8R,9S,11R,13S,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 3-methylbutanoate has a molecular weight of 851.52 g/mol, XLogP of 6.87, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5R,6S,7S,8R,9S,11R,13S,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 3-methylbutanoate is sourced from PubChem (CID 11457166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).