(1S,2R,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-[[(E)-3-phenylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione

C40H61N3O9 — CID 10842617

About (1S,2R,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-[[(E)-3-phenylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione

(1S,2R,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-[[(E)-3-phenylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione (PubChem CID 10842617) has the molecular formula C40H61N3O9 and a molecular weight of 727.94 g/mol. Its IUPAC name is (1S,2R,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-[[(E)-3-phenylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione.

Molecular Properties

• Compound Name: (1S,2R,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-[[(E)-3-phenylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione
• PubChem CID: 10842617
• Molecular Formula: C40H61N3O9
• Molecular Weight: 727.94 g/mol
• Exact Mass: 727.44
• IUPAC Name: (1S,2R,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-[[(E)-3-phenylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione
• SMILES: CC[C@H]1OC(=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(NC/C=C/c3ccccc3)C(=O)O[C@]12C
• InChI: InChI=1S/C40H61N3O9/c1-12-31-40(8)34(43(38(47)52-40)41-20-16-19-29-17-14-13-15-18-29)28(6)32(44)26(4)23-39(7,48-11)35(24(2)21-25(3)36(46)50-31)51-37-33(45)30(42(9)10)22-27(5)49-37/h13-19,21,24,26-28,30-31,33-35,37,41,45H,12,20,22-23H2,1-11H3/b19-16+,25-21+/t24-,26+,27+,28-,30-,31+,33+,34+,35+,37-,39+,40+/m0/s1
• InChIKey: ZSPQAQKMTIZNMH-ZJNRLMTOSA-N
• XLogP: 5.15
• TPSA: 136.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.94
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1S,2R,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-[[(E)-3-phenylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione?

The IUPAC name of (1S,2R,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-[[(E)-3-phenylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione (CID 10842617) is (1S,2R,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-[[(E)-3-phenylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione.

What is the SMILES notation for (1S,2R,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-[[(E)-3-phenylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione?

The canonical SMILES for (1S,2R,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-[[(E)-3-phenylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione is CC[C@H]1OC(=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(NC/C=C/c3ccccc3)C(=O)O[C@]12C.

What is the InChIKey of (1S,2R,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-[[(E)-3-phenylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione?

The InChIKey is ZSPQAQKMTIZNMH-ZJNRLMTOSA-N. The full InChI is InChI=1S/C40H61N3O9/c1-12-31-40(8)34(43(38(47)52-40)41-20-16-19-29-17-14-13-15-18-29)28(6)32(44)26(4)23-39(7,48-11)35(24(2)21-25(3)36(46)50-31)51-37-33(45)30(42(9)10)22-27(5)49-37/h13-19,21,24,26-28,30-31,33-35,37,41,45H,12,20,22-23H2,1-11H3/b19-16+,25-21+/t24-,26+,27+,28-,30-,31+,33+,34+,35+,37-,39+,40+/m0/s1.

What are the key properties of (1S,2R,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-[[(E)-3-phenylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione?

(1S,2R,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-[[(E)-3-phenylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione has a molecular weight of 727.94 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,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-[[(E)-3-phenylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadec-5-ene-4,12,16-trione is sourced from PubChem (CID 10842617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).