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

C40H61ClN2O10 — CID 177450203

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

(1S,5E,7S,8R,9R,11R,13R,14R)-15-[3-(4-chlorophenoxy)propyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione (PubChem CID 177450203) has the molecular formula C40H61ClN2O10 and a molecular weight of 765.38 g/mol. Its IUPAC name is (1S,5E,7S,8R,9R,11R,13R,14R)-15-[3-(4-chlorophenoxy)propyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione.

Molecular Properties

• Compound Name: (1S,5E,7S,8R,9R,11R,13R,14R)-15-[3-(4-chlorophenoxy)propyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione
• PubChem CID: 177450203
• Molecular Formula: C40H61ClN2O10
• Molecular Weight: 765.38 g/mol
• Exact Mass: 764.40
• IUPAC Name: (1S,5E,7S,8R,9R,11R,13R,14R)-15-[3-(4-chlorophenoxy)propyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione
• SMILES: CCC1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCOc3ccc(Cl)cc3)C(=O)O[C@]12C
• InChI: InChI=1S/C40H61ClN2O10/c1-12-31-40(8)34(43(38(47)53-40)18-13-19-49-29-16-14-28(41)15-17-29)27(6)32(44)25(4)22-39(7,48-11)35(23(2)20-24(3)36(46)51-31)52-37-33(45)30(42(9)10)21-26(5)50-37/h14-17,20,23,25-27,30-31,33-35,37,45H,12-13,18-19,21-22H2,1-11H3/b24-20+/t23-,25+,26+,27-,30-,31?,33+,34+,35+,37-,39+,40+/m0/s1
• InChIKey: QDGSUWPWTCTCTP-VSNDFKGOSA-N
• XLogP: 6.05
• TPSA: 133.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.38
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,5E,7S,8R,9R,11R,13R,14R)-15-[3-(4-chlorophenoxy)propyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione (CID 177450203) is (1S,5E,7S,8R,9R,11R,13R,14R)-15-[3-(4-chlorophenoxy)propyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione.

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

The canonical SMILES for (1S,5E,7S,8R,9R,11R,13R,14R)-15-[3-(4-chlorophenoxy)propyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione is CCC1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCOc3ccc(Cl)cc3)C(=O)O[C@]12C.

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

The InChIKey is QDGSUWPWTCTCTP-VSNDFKGOSA-N. The full InChI is InChI=1S/C40H61ClN2O10/c1-12-31-40(8)34(43(38(47)53-40)18-13-19-49-29-16-14-28(41)15-17-29)27(6)32(44)25(4)22-39(7,48-11)35(23(2)20-24(3)36(46)51-31)52-37-33(45)30(42(9)10)21-26(5)50-37/h14-17,20,23,25-27,30-31,33-35,37,45H,12-13,18-19,21-22H2,1-11H3/b24-20+/t23-,25+,26+,27-,30-,31?,33+,34+,35+,37-,39+,40+/m0/s1.

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

(1S,5E,7S,8R,9R,11R,13R,14R)-15-[3-(4-chlorophenoxy)propyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione has a molecular weight of 765.38 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5E,7S,8R,9R,11R,13R,14R)-15-[3-(4-chlorophenoxy)propyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione is sourced from PubChem (CID 177450203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).