6-(4-hydroxypiperidin-1-yl)-3-[18-[4-(4-hydroxypiperidin-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

C50H70N2O4 — CID 153399621

IUPAC6-(4-hydroxypiperidin-1-yl)-3-[18-[4-(4-hydroxypiperidin-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC(C=CC=C(C)C=CC1=C(C)C(=O)C(N2CCC(O)CC2)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(N2CCC(O)CC2)CC1(C)C
InChIInChI=1S/C50H70N2O4/c1-35(17-13-19-37(3)21-23-43-39(5)47(55)45(33-49(43,7)8)51-29-25-41(53)26-30-51)15-11-12-16-36(2)18-14-20-38(4)22-24-44-40(6)48(56)46(34-50(44,9)10)52-31-27-42(54)28-32-52/h11-24,41-42,45-46,53-54H,25-34H2,1-10H3
InChIKeyUSIIKUKHTPPBSB-UHFFFAOYSA-N
MW763.12 g/mol
LogP9.83
Rot. Bonds12

About 6-(4-hydroxypiperidin-1-yl)-3-[18-[4-(4-hydroxypiperidin-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

6-(4-hydroxypiperidin-1-yl)-3-[18-[4-(4-hydroxypiperidin-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 153399621) has the molecular formula C50H70N2O4 and a molecular weight of 763.12 g/mol. Its IUPAC name is 6-(4-hydroxypiperidin-1-yl)-3-[18-[4-(4-hydroxypiperidin-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-(4-hydroxypiperidin-1-yl)-3-[18-[4-(4-hydroxypiperidin-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID153399621
Molecular FormulaC50H70N2O4
Molecular Weight763.12 g/mol
Exact Mass762.53
IUPAC Name6-(4-hydroxypiperidin-1-yl)-3-[18-[4-(4-hydroxypiperidin-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC(C=CC=C(C)C=CC1=C(C)C(=O)C(N2CCC(O)CC2)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(N2CCC(O)CC2)CC1(C)C
InChIInChI=1S/C50H70N2O4/c1-35(17-13-19-37(3)21-23-43-39(5)47(55)45(33-49(43,7)8)51-29-25-41(53)26-30-51)15-11-12-16-36(2)18-14-20-38(4)22-24-44-40(6)48(56)46(34-50(44,9)10)52-31-27-42(54)28-32-52/h11-24,41-42,45-46,53-54H,25-34H2,1-10H3
InChIKeyUSIIKUKHTPPBSB-UHFFFAOYSA-N
XLogP9.83
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.12
LogP ≤ 59.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 6-(4-hydroxypiperidin-1-yl)-3-[18-[4-(4-hydroxypiperidin-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxypiperidin-1-yl)-3-[18-[4-(4-hydroxypiperidin-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 6-(4-hydroxypiperidin-1-yl)-3-[18-[4-(4-hydroxypiperidin-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one (CID 153399621) is 6-(4-hydroxypiperidin-1-yl)-3-[18-[4-(4-hydroxypiperidin-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 6-(4-hydroxypiperidin-1-yl)-3-[18-[4-(4-hydroxypiperidin-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 6-(4-hydroxypiperidin-1-yl)-3-[18-[4-(4-hydroxypiperidin-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one is CC(C=CC=C(C)C=CC1=C(C)C(=O)C(N2CCC(O)CC2)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(N2CCC(O)CC2)CC1(C)C.
What is the InChIKey of 6-(4-hydroxypiperidin-1-yl)-3-[18-[4-(4-hydroxypiperidin-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is USIIKUKHTPPBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H70N2O4/c1-35(17-13-19-37(3)21-23-43-39(5)47(55)45(33-49(43,7)8)51-29-25-41(53)26-30-51)15-11-12-16-36(2)18-14-20-38(4)22-24-44-40(6)48(56)46(34-50(44,9)10)52-31-27-42(54)28-32-52/h11-24,41-42,45-46,53-54H,25-34H2,1-10H3.
What are the key properties of 6-(4-hydroxypiperidin-1-yl)-3-[18-[4-(4-hydroxypiperidin-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
6-(4-hydroxypiperidin-1-yl)-3-[18-[4-(4-hydroxypiperidin-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 763.12 g/mol, XLogP of 9.83, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxypiperidin-1-yl)-3-[18-[4-(4-hydroxypiperidin-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 153399621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).