3-[2-[2-[[8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxapentacyclo[14.5.1.01,13.04,12.05,10]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-ol

C41H72N2O8 — CID 123181140

IUPAC3-[2-[2-[[8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxapentacyclo[14.5.1.01,13.04,12.05,10]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-ol
SMILESCCOC(C1CC(C)C2C(O1)C(O)C1(C)C3CCC4CC3(CCCC(OC3CN(CCN5CCOC5O)CCO3)C4(C)C)CCC21C)C(C)(C)O
InChIInChI=1S/C41H72N2O8/c1-9-47-35(38(5,6)46)28-23-26(2)32-33(50-28)34(44)40(8)29-13-12-27-24-41(29,16-15-39(32,40)7)14-10-11-30(37(27,3)4)51-31-25-42(19-21-48-31)17-18-43-20-22-49-36(43)45/h26-36,44-46H,9-25H2,1-8H3
InChIKeyVRGKZWYUDZGQSG-UHFFFAOYSA-N
MW721.03 g/mol
LogP5.02
Rot. Bonds9

About 3-[2-[2-[[8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxapentacyclo[14.5.1.01,13.04,12.05,10]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-ol

3-[2-[2-[[8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxapentacyclo[14.5.1.01,13.04,12.05,10]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-ol (PubChem CID 123181140) has the molecular formula C41H72N2O8 and a molecular weight of 721.03 g/mol. Its IUPAC name is 3-[2-[2-[[8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxapentacyclo[14.5.1.01,13.04,12.05,10]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-ol.

Molecular Properties

Compound Name3-[2-[2-[[8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxapentacyclo[14.5.1.01,13.04,12.05,10]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-ol
PubChem CID123181140
Molecular FormulaC41H72N2O8
Molecular Weight721.03 g/mol
Exact Mass720.53
IUPAC Name3-[2-[2-[[8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxapentacyclo[14.5.1.01,13.04,12.05,10]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-ol
SMILESCCOC(C1CC(C)C2C(O1)C(O)C1(C)C3CCC4CC3(CCCC(OC3CN(CCN5CCOC5O)CCO3)C4(C)C)CCC21C)C(C)(C)O
InChIInChI=1S/C41H72N2O8/c1-9-47-35(38(5,6)46)28-23-26(2)32-33(50-28)34(44)40(8)29-13-12-27-24-41(29,16-15-39(32,40)7)14-10-11-30(37(27,3)4)51-31-25-42(19-21-48-31)17-18-43-20-22-49-36(43)45/h26-36,44-46H,9-25H2,1-8H3
InChIKeyVRGKZWYUDZGQSG-UHFFFAOYSA-N
XLogP5.02
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.03
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[2-[2-[[8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxapentacyclo[14.5.1.01,13.04,12.05,10]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxapentacyclo[14.5.1.01,13.04,12.05,10]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-ol?
The IUPAC name of 3-[2-[2-[[8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxapentacyclo[14.5.1.01,13.04,12.05,10]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-ol (CID 123181140) is 3-[2-[2-[[8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxapentacyclo[14.5.1.01,13.04,12.05,10]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-ol.
What is the SMILES notation for 3-[2-[2-[[8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxapentacyclo[14.5.1.01,13.04,12.05,10]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-ol?
The canonical SMILES for 3-[2-[2-[[8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxapentacyclo[14.5.1.01,13.04,12.05,10]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-ol is CCOC(C1CC(C)C2C(O1)C(O)C1(C)C3CCC4CC3(CCCC(OC3CN(CCN5CCOC5O)CCO3)C4(C)C)CCC21C)C(C)(C)O.
What is the InChIKey of 3-[2-[2-[[8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxapentacyclo[14.5.1.01,13.04,12.05,10]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-ol?
The InChIKey is VRGKZWYUDZGQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H72N2O8/c1-9-47-35(38(5,6)46)28-23-26(2)32-33(50-28)34(44)40(8)29-13-12-27-24-41(29,16-15-39(32,40)7)14-10-11-30(37(27,3)4)51-31-25-42(19-21-48-31)17-18-43-20-22-49-36(43)45/h26-36,44-46H,9-25H2,1-8H3.
What are the key properties of 3-[2-[2-[[8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxapentacyclo[14.5.1.01,13.04,12.05,10]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-ol?
3-[2-[2-[[8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxapentacyclo[14.5.1.01,13.04,12.05,10]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-ol has a molecular weight of 721.03 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[[8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxapentacyclo[14.5.1.01,13.04,12.05,10]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-ol is sourced from PubChem (CID 123181140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).