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

C47H69Cl2N3O13 — CID 23375419

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

[(1S,2S,5R,6S,7S,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-[cyclopropylmethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-[2-(3,4-dichlorophenyl)ethyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (4S)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 23375419) has the molecular formula C47H69Cl2N3O13 and a molecular weight of 954.98 g/mol. Its IUPAC name is [(1S,2S,5R,6S,7S,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-[cyclopropylmethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-[2-(3,4-dichlorophenyl)ethyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (4S)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: [(1S,2S,5R,6S,7S,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-[cyclopropylmethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-[2-(3,4-dichlorophenyl)ethyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (4S)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxylate
• PubChem CID: 23375419
• Molecular Formula: C47H69Cl2N3O13
• Molecular Weight: 954.98 g/mol
• Exact Mass: 953.42
• IUPAC Name: [(1S,2S,5R,6S,7S,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-[cyclopropylmethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-[2-(3,4-dichlorophenyl)ethyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (4S)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxylate
• SMILES: CC[C@@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C
• InChI: InChI=1S/C47H69Cl2N3O13/c1-12-35-47(9)39(51(43(56)65-47)18-17-30-15-16-32(48)33(49)20-30)27(5)36(53)24(2)21-46(8,59-11)40(64-42-37(54)34(19-26(4)61-42)50(10)22-31-13-14-31)28(6)38(29(7)41(55)62-35)63-45(58)52-25(3)23-60-44(52)57/h15-16,20,24-29,31,34-35,37-40,42,54H,12-14,17-19,21-23H2,1-11H3/t24-,25+,26-,27-,28+,29-,34+,35+,37-,38+,39-,40-,42+,46+,47-/m1/s1
• InChIKey: PJFKNTBUDOJUIM-RCZJLJIASA-N
• XLogP: 7.30
• TPSA: 179.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.98
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S,2S,5R,6S,7S,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-[cyclopropylmethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-[2-(3,4-dichlorophenyl)ethyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (4S)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxylate (CID 23375419) is [(1S,2S,5R,6S,7S,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-[cyclopropylmethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-[2-(3,4-dichlorophenyl)ethyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (4S)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxylate.

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

The canonical SMILES for [(1S,2S,5R,6S,7S,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-[cyclopropylmethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-[2-(3,4-dichlorophenyl)ethyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (4S)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxylate is CC[C@@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C.

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

The InChIKey is PJFKNTBUDOJUIM-RCZJLJIASA-N. The full InChI is InChI=1S/C47H69Cl2N3O13/c1-12-35-47(9)39(51(43(56)65-47)18-17-30-15-16-32(48)33(49)20-30)27(5)36(53)24(2)21-46(8,59-11)40(64-42-37(54)34(19-26(4)61-42)50(10)22-31-13-14-31)28(6)38(29(7)41(55)62-35)63-45(58)52-25(3)23-60-44(52)57/h15-16,20,24-29,31,34-35,37-40,42,54H,12-14,17-19,21-23H2,1-11H3/t24-,25+,26-,27-,28+,29-,34+,35+,37-,38+,39-,40-,42+,46+,47-/m1/s1.

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

[(1S,2S,5R,6S,7S,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-[cyclopropylmethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-[2-(3,4-dichlorophenyl)ethyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (4S)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 954.98 g/mol, XLogP of 7.30, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,5R,6S,7S,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-[cyclopropylmethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-[2-(3,4-dichlorophenyl)ethyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (4S)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 23375419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).