1-[2-hydroxy-3-[(6E,8E,10E,18E,20R)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-6,14,18,20-tetramethyl-15-methylidene-21-oxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-(2-methylpiperidin-1-yl)ethane-1,2-dione

C47H75NO8 — CID 142271171

IUPAC1-[2-hydroxy-3-[(6E,8E,10E,18E,20R)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-6,14,18,20-tetramethyl-15-methylidene-21-oxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-(2-methylpiperidin-1-yl)ethane-1,2-dione
SMILESC=C(CC(O)/C(C)=C/[C@@H](C)C(=O)CCCCC1CCC(O)C(OC)C1)C(C)CC/C=C/C=C/C=C(\C)CCCCCC1OC1(O)C(=O)C(=O)N1CCCCC1C
InChIInChI=1S/C47H75NO8/c1-33(21-13-11-15-26-44-47(54,56-44)45(52)46(53)48-29-19-18-23-38(48)6)20-12-9-8-10-14-22-34(2)35(3)31-42(51)37(5)30-36(4)40(49)25-17-16-24-39-27-28-41(50)43(32-39)55-7/h8-10,12,20,30,34,36,38-39,41-44,50-51,54H,3,11,13-19,21-29,31-32H2,1-2,4-7H3/b10-8+,12-9+,33-20+,37-30+/t34?,36-,38?,39?,41?,42?,43?,44?,47?/m1/s1
InChIKeyNARHWPGLUQXCOB-IAPXKKLHSA-N
MW782.12 g/mol
LogP8.66
Rot. Bonds25

About 1-[2-hydroxy-3-[(6E,8E,10E,18E,20R)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-6,14,18,20-tetramethyl-15-methylidene-21-oxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-(2-methylpiperidin-1-yl)ethane-1,2-dione

1-[2-hydroxy-3-[(6E,8E,10E,18E,20R)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-6,14,18,20-tetramethyl-15-methylidene-21-oxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-(2-methylpiperidin-1-yl)ethane-1,2-dione (PubChem CID 142271171) has the molecular formula C47H75NO8 and a molecular weight of 782.12 g/mol. Its IUPAC name is 1-[2-hydroxy-3-[(6E,8E,10E,18E,20R)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-6,14,18,20-tetramethyl-15-methylidene-21-oxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-(2-methylpiperidin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[2-hydroxy-3-[(6E,8E,10E,18E,20R)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-6,14,18,20-tetramethyl-15-methylidene-21-oxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-(2-methylpiperidin-1-yl)ethane-1,2-dione
PubChem CID142271171
Molecular FormulaC47H75NO8
Molecular Weight782.12 g/mol
Exact Mass781.55
IUPAC Name1-[2-hydroxy-3-[(6E,8E,10E,18E,20R)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-6,14,18,20-tetramethyl-15-methylidene-21-oxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-(2-methylpiperidin-1-yl)ethane-1,2-dione
SMILESC=C(CC(O)/C(C)=C/[C@@H](C)C(=O)CCCCC1CCC(O)C(OC)C1)C(C)CC/C=C/C=C/C=C(\C)CCCCCC1OC1(O)C(=O)C(=O)N1CCCCC1C
InChIInChI=1S/C47H75NO8/c1-33(21-13-11-15-26-44-47(54,56-44)45(52)46(53)48-29-19-18-23-38(48)6)20-12-9-8-10-14-22-34(2)35(3)31-42(51)37(5)30-36(4)40(49)25-17-16-24-39-27-28-41(50)43(32-39)55-7/h8-10,12,20,30,34,36,38-39,41-44,50-51,54H,3,11,13-19,21-29,31-32H2,1-2,4-7H3/b10-8+,12-9+,33-20+,37-30+/t34?,36-,38?,39?,41?,42?,43?,44?,47?/m1/s1
InChIKeyNARHWPGLUQXCOB-IAPXKKLHSA-N
XLogP8.66
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.12
LogP ≤ 58.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[2-hydroxy-3-[(6E,8E,10E,18E,20R)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-6,14,18,20-tetramethyl-15-methylidene-21-oxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-(2-methylpiperidin-1-yl)ethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-[(6E,8E,10E,18E,20R)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-6,14,18,20-tetramethyl-15-methylidene-21-oxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-(2-methylpiperidin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-[2-hydroxy-3-[(6E,8E,10E,18E,20R)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-6,14,18,20-tetramethyl-15-methylidene-21-oxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-(2-methylpiperidin-1-yl)ethane-1,2-dione (CID 142271171) is 1-[2-hydroxy-3-[(6E,8E,10E,18E,20R)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-6,14,18,20-tetramethyl-15-methylidene-21-oxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-(2-methylpiperidin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[2-hydroxy-3-[(6E,8E,10E,18E,20R)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-6,14,18,20-tetramethyl-15-methylidene-21-oxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-(2-methylpiperidin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-[2-hydroxy-3-[(6E,8E,10E,18E,20R)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-6,14,18,20-tetramethyl-15-methylidene-21-oxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-(2-methylpiperidin-1-yl)ethane-1,2-dione is C=C(CC(O)/C(C)=C/[C@@H](C)C(=O)CCCCC1CCC(O)C(OC)C1)C(C)CC/C=C/C=C/C=C(\C)CCCCCC1OC1(O)C(=O)C(=O)N1CCCCC1C.
What is the InChIKey of 1-[2-hydroxy-3-[(6E,8E,10E,18E,20R)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-6,14,18,20-tetramethyl-15-methylidene-21-oxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-(2-methylpiperidin-1-yl)ethane-1,2-dione?
The InChIKey is NARHWPGLUQXCOB-IAPXKKLHSA-N. The full InChI is InChI=1S/C47H75NO8/c1-33(21-13-11-15-26-44-47(54,56-44)45(52)46(53)48-29-19-18-23-38(48)6)20-12-9-8-10-14-22-34(2)35(3)31-42(51)37(5)30-36(4)40(49)25-17-16-24-39-27-28-41(50)43(32-39)55-7/h8-10,12,20,30,34,36,38-39,41-44,50-51,54H,3,11,13-19,21-29,31-32H2,1-2,4-7H3/b10-8+,12-9+,33-20+,37-30+/t34?,36-,38?,39?,41?,42?,43?,44?,47?/m1/s1.
What are the key properties of 1-[2-hydroxy-3-[(6E,8E,10E,18E,20R)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-6,14,18,20-tetramethyl-15-methylidene-21-oxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-(2-methylpiperidin-1-yl)ethane-1,2-dione?
1-[2-hydroxy-3-[(6E,8E,10E,18E,20R)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-6,14,18,20-tetramethyl-15-methylidene-21-oxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-(2-methylpiperidin-1-yl)ethane-1,2-dione has a molecular weight of 782.12 g/mol, XLogP of 8.66, 25 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-[(6E,8E,10E,18E,20R)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-6,14,18,20-tetramethyl-15-methylidene-21-oxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-(2-methylpiperidin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 142271171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).