(1S,5E,7S,8R,9R,11R,13R,14R)-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-15-[(4-nitrophenyl)methylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione

C38H58N4O11 — CID 177384241

About (1S,5E,7S,8R,9R,11R,13R,14R)-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-15-[(4-nitrophenyl)methylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione

(1S,5E,7S,8R,9R,11R,13R,14R)-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-15-[(4-nitrophenyl)methylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione (PubChem CID 177384241) has the molecular formula C38H58N4O11 and a molecular weight of 746.90 g/mol. Its IUPAC name is (1S,5E,7S,8R,9R,11R,13R,14R)-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-15-[(4-nitrophenyl)methylamino]-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)-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-15-[(4-nitrophenyl)methylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione
• PubChem CID: 177384241
• Molecular Formula: C38H58N4O11
• Molecular Weight: 746.90 g/mol
• Exact Mass: 746.41
• IUPAC Name: (1S,5E,7S,8R,9R,11R,13R,14R)-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-15-[(4-nitrophenyl)methylamino]-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(NCc3ccc([N+](=O)[O-])cc3)C(=O)O[C@]12C
• InChI: InChI=1S/C38H58N4O11/c1-12-29-38(8)32(41(36(46)53-38)39-20-26-13-15-27(16-14-26)42(47)48)25(6)30(43)23(4)19-37(7,49-11)33(21(2)17-22(3)34(45)51-29)52-35-31(44)28(40(9)10)18-24(5)50-35/h13-17,21,23-25,28-29,31-33,35,39,44H,12,18-20H2,1-11H3/b22-17+/t21-,23+,24+,25-,28-,29?,31+,32+,33+,35-,37+,38+/m0/s1
• InChIKey: PBKLCFHKRDHRMJ-JUCUFLGUSA-N
• XLogP: 4.54
• TPSA: 179.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.90
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,5E,7S,8R,9R,11R,13R,14R)-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-15-[(4-nitrophenyl)methylamino]-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)-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-15-[(4-nitrophenyl)methylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione (CID 177384241) is (1S,5E,7S,8R,9R,11R,13R,14R)-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-15-[(4-nitrophenyl)methylamino]-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)-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-15-[(4-nitrophenyl)methylamino]-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)-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-15-[(4-nitrophenyl)methylamino]-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(NCc3ccc([N+](=O)[O-])cc3)C(=O)O[C@]12C.

What is the InChIKey of (1S,5E,7S,8R,9R,11R,13R,14R)-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-15-[(4-nitrophenyl)methylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione?

The InChIKey is PBKLCFHKRDHRMJ-JUCUFLGUSA-N. The full InChI is InChI=1S/C38H58N4O11/c1-12-29-38(8)32(41(36(46)53-38)39-20-26-13-15-27(16-14-26)42(47)48)25(6)30(43)23(4)19-37(7,49-11)33(21(2)17-22(3)34(45)51-29)52-35-31(44)28(40(9)10)18-24(5)50-35/h13-17,21,23-25,28-29,31-33,35,39,44H,12,18-20H2,1-11H3/b22-17+/t21-,23+,24+,25-,28-,29?,31+,32+,33+,35-,37+,38+/m0/s1.

What are the key properties of (1S,5E,7S,8R,9R,11R,13R,14R)-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-15-[(4-nitrophenyl)methylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione?

(1S,5E,7S,8R,9R,11R,13R,14R)-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-15-[(4-nitrophenyl)methylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione has a molecular weight of 746.90 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5E,7S,8R,9R,11R,13R,14R)-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-15-[(4-nitrophenyl)methylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione is sourced from PubChem (CID 177384241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).