4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl (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

C48H64N2O9 — CID 57398459

IUPAC4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl (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)OCCCCN1CCN(CCO)CC1)C4=O)C3=O
InChIInChI=1S/C48H64N2O9/c1-30(2)12-11-17-46(8)18-16-34-39(52)38-40(53)36-28-33-29-37-45(6,7)59-47(43(33)54,48(36,37)58-42(38)35(41(34)57-46)14-13-31(3)4)19-15-32(5)44(55)56-27-10-9-20-49-21-23-50(24-22-49)25-26-51/h12-13,15-16,18,28,33,37,51-52H,9-11,14,17,19-27,29H2,1-8H3/b32-15-/t33-,37+,46-,47+,48-/m1/s1
InChIKeyJNWMLBXIISICHP-ZNQPXUHVSA-N
MW813.04 g/mol
LogP7.09
Rot. Bonds15

About 4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl (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-[4-(2-hydroxyethyl)piperazin-1-yl]butyl (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 57398459) has the molecular formula C48H64N2O9 and a molecular weight of 813.04 g/mol. Its IUPAC name is 4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl (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-[4-(2-hydroxyethyl)piperazin-1-yl]butyl (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 CID57398459
Molecular FormulaC48H64N2O9
Molecular Weight813.04 g/mol
Exact Mass812.46
IUPAC Name4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl (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)OCCCCN1CCN(CCO)CC1)C4=O)C3=O
InChIInChI=1S/C48H64N2O9/c1-30(2)12-11-17-46(8)18-16-34-39(52)38-40(53)36-28-33-29-37-45(6,7)59-47(43(33)54,48(36,37)58-42(38)35(41(34)57-46)14-13-31(3)4)19-15-32(5)44(55)56-27-10-9-20-49-21-23-50(24-22-49)25-26-51/h12-13,15-16,18,28,33,37,51-52H,9-11,14,17,19-27,29H2,1-8H3/b32-15-/t33-,37+,46-,47+,48-/m1/s1
InChIKeyJNWMLBXIISICHP-ZNQPXUHVSA-N
XLogP7.09
TPSA135.07 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.04
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-[4-(2-hydroxyethyl)piperazin-1-yl]butyl (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-[4-(2-hydroxyethyl)piperazin-1-yl]butyl (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-[4-(2-hydroxyethyl)piperazin-1-yl]butyl (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 57398459) is 4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl (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-[4-(2-hydroxyethyl)piperazin-1-yl]butyl (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-[4-(2-hydroxyethyl)piperazin-1-yl]butyl (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)OCCCCN1CCN(CCO)CC1)C4=O)C3=O.
What is the InChIKey of 4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl (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 JNWMLBXIISICHP-ZNQPXUHVSA-N. The full InChI is InChI=1S/C48H64N2O9/c1-30(2)12-11-17-46(8)18-16-34-39(52)38-40(53)36-28-33-29-37-45(6,7)59-47(43(33)54,48(36,37)58-42(38)35(41(34)57-46)14-13-31(3)4)19-15-32(5)44(55)56-27-10-9-20-49-21-23-50(24-22-49)25-26-51/h12-13,15-16,18,28,33,37,51-52H,9-11,14,17,19-27,29H2,1-8H3/b32-15-/t33-,37+,46-,47+,48-/m1/s1.
What are the key properties of 4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl (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-[4-(2-hydroxyethyl)piperazin-1-yl]butyl (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 813.04 g/mol, XLogP of 7.09, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl (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 57398459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).