(2R,4R,5R,6R,7S,11R,12S,19R)-11-ethyl-7-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-5-propan-2-yl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-9,14-dione

C38H66N2O9 — CID 145468240

About (2R,4R,5R,6R,7S,11R,12S,19R)-11-ethyl-7-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-5-propan-2-yl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-9,14-dione

(2R,4R,5R,6R,7S,11R,12S,19R)-11-ethyl-7-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-5-propan-2-yl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-9,14-dione (PubChem CID 145468240) has the molecular formula C38H66N2O9 and a molecular weight of 694.95 g/mol. Its IUPAC name is (2R,4R,5R,6R,7S,11R,12S,19R)-11-ethyl-7-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-5-propan-2-yl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-9,14-dione.

Molecular Properties

• Compound Name: (2R,4R,5R,6R,7S,11R,12S,19R)-11-ethyl-7-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-5-propan-2-yl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-9,14-dione
• PubChem CID: 145468240
• Molecular Formula: C38H66N2O9
• Molecular Weight: 694.95 g/mol
• Exact Mass: 694.48
• IUPAC Name: (2R,4R,5R,6R,7S,11R,12S,19R)-11-ethyl-7-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-5-propan-2-yl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-9,14-dione
• SMILES: CC[C@H]1OC(=O)C(C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)[C@H](C)[C@@H](C(C)C)[C@](C)(OC)C[C@@H](C)C2=NC(C)(C)CN3C(=O)O[C@@]1(C)C3[C@H]2C
• InChI: InChI=1S/C38H66N2O9/c1-16-26-38(13)31-23(6)29(39-35(9,10)19-40(31)34(43)49-38)21(4)17-36(11,44-14)28(20(2)3)22(5)30(24(7)33(42)47-26)48-27-18-37(12,45-15)32(41)25(8)46-27/h20-28,30-32,41H,16-19H2,1-15H3/t21-,22-,23+,24?,25?,26-,27+,28-,30+,31?,32+,36-,37-,38-/m1/s1
• InChIKey: UROJLGFRNIUDLS-ZVHDOWJHSA-N
• XLogP: 6.03
• TPSA: 125.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.95
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6R,7S,11R,12S,19R)-11-ethyl-7-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-5-propan-2-yl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-9,14-dione?

The IUPAC name of (2R,4R,5R,6R,7S,11R,12S,19R)-11-ethyl-7-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-5-propan-2-yl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-9,14-dione (CID 145468240) is (2R,4R,5R,6R,7S,11R,12S,19R)-11-ethyl-7-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-5-propan-2-yl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-9,14-dione.

What is the SMILES notation for (2R,4R,5R,6R,7S,11R,12S,19R)-11-ethyl-7-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-5-propan-2-yl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-9,14-dione?

The canonical SMILES for (2R,4R,5R,6R,7S,11R,12S,19R)-11-ethyl-7-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-5-propan-2-yl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-9,14-dione is CC[C@H]1OC(=O)C(C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)[C@H](C)[C@@H](C(C)C)[C@](C)(OC)C[C@@H](C)C2=NC(C)(C)CN3C(=O)O[C@@]1(C)C3[C@H]2C.

What is the InChIKey of (2R,4R,5R,6R,7S,11R,12S,19R)-11-ethyl-7-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-5-propan-2-yl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-9,14-dione?

The InChIKey is UROJLGFRNIUDLS-ZVHDOWJHSA-N. The full InChI is InChI=1S/C38H66N2O9/c1-16-26-38(13)31-23(6)29(39-35(9,10)19-40(31)34(43)49-38)21(4)17-36(11,44-14)28(20(2)3)22(5)30(24(7)33(42)47-26)48-27-18-37(12,45-15)32(41)25(8)46-27/h20-28,30-32,41H,16-19H2,1-15H3/t21-,22-,23+,24?,25?,26-,27+,28-,30+,31?,32+,36-,37-,38-/m1/s1.

What are the key properties of (2R,4R,5R,6R,7S,11R,12S,19R)-11-ethyl-7-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-5-propan-2-yl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-9,14-dione?

(2R,4R,5R,6R,7S,11R,12S,19R)-11-ethyl-7-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-5-propan-2-yl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-9,14-dione has a molecular weight of 694.95 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R,6R,7S,11R,12S,19R)-11-ethyl-7-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-5-propan-2-yl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-9,14-dione is sourced from PubChem (CID 145468240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).