4-morpholin-4-ylbutyl (Z)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoate

C46H59NO9 — CID 57394940

IUPAC4-morpholin-4-ylbutyl (Z)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoate
SMILESCC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)OCCCCN1CCOCC1)C4=O)C3=O
InChIInChI=1S/C46H59NO9/c1-28(2)12-11-17-44(8)18-16-32-37(48)36-38(49)34-26-31-27-35-43(6,7)56-45(41(31)50,46(34,35)55-40(36)33(39(32)54-44)14-13-29(3)4)19-15-30(5)42(51)53-23-10-9-20-47-21-24-52-25-22-47/h12-13,15-16,18,26,31,35,48H,9-11,14,17,19-25,27H2,1-8H3/b30-15-/t31-,35+,44-,45+,46-/m1/s1
InChIKeyQIQXRJYXJOHJEH-LQITYDOSSA-N
MW769.98 g/mol
LogP7.81
Rot. Bonds13

About 4-morpholin-4-ylbutyl (Z)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoate

4-morpholin-4-ylbutyl (Z)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoate (PubChem CID 57394940) has the molecular formula C46H59NO9 and a molecular weight of 769.98 g/mol. Its IUPAC name is 4-morpholin-4-ylbutyl (Z)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Name4-morpholin-4-ylbutyl (Z)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoate
PubChem CID57394940
Molecular FormulaC46H59NO9
Molecular Weight769.98 g/mol
Exact Mass769.42
IUPAC Name4-morpholin-4-ylbutyl (Z)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoate
SMILESCC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)OCCCCN1CCOCC1)C4=O)C3=O
InChIInChI=1S/C46H59NO9/c1-28(2)12-11-17-44(8)18-16-32-37(48)36-38(49)34-26-31-27-35-43(6,7)56-45(41(31)50,46(34,35)55-40(36)33(39(32)54-44)14-13-29(3)4)19-15-30(5)42(51)53-23-10-9-20-47-21-24-52-25-22-47/h12-13,15-16,18,26,31,35,48H,9-11,14,17,19-25,27H2,1-8H3/b30-15-/t31-,35+,44-,45+,46-/m1/s1
InChIKeyQIQXRJYXJOHJEH-LQITYDOSSA-N
XLogP7.81
TPSA120.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.98
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-morpholin-4-ylbutyl (Z)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-ylbutyl (Z)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoate?
The IUPAC name of 4-morpholin-4-ylbutyl (Z)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoate (CID 57394940) is 4-morpholin-4-ylbutyl (Z)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoate.
What is the SMILES notation for 4-morpholin-4-ylbutyl (Z)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoate?
The canonical SMILES for 4-morpholin-4-ylbutyl (Z)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoate is CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)OCCCCN1CCOCC1)C4=O)C3=O.
What is the InChIKey of 4-morpholin-4-ylbutyl (Z)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoate?
The InChIKey is QIQXRJYXJOHJEH-LQITYDOSSA-N. The full InChI is InChI=1S/C46H59NO9/c1-28(2)12-11-17-44(8)18-16-32-37(48)36-38(49)34-26-31-27-35-43(6,7)56-45(41(31)50,46(34,35)55-40(36)33(39(32)54-44)14-13-29(3)4)19-15-30(5)42(51)53-23-10-9-20-47-21-24-52-25-22-47/h12-13,15-16,18,26,31,35,48H,9-11,14,17,19-25,27H2,1-8H3/b30-15-/t31-,35+,44-,45+,46-/m1/s1.
What are the key properties of 4-morpholin-4-ylbutyl (Z)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoate?
4-morpholin-4-ylbutyl (Z)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoate has a molecular weight of 769.98 g/mol, XLogP of 7.81, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-ylbutyl (Z)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 57394940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).