cyclohexyl 2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropanoate;ethane;2-methylpropyl formate;(10E,12E,14E,22E)-3,3,21-trihydroxy-4,10,18,22-tetramethyl-1-(2-methylpiperidin-1-yl)hexacosa-10,12,14,22-tetraene-1,2,19,25-tetrone

C57H99NO13 — CID 145213355

IUPACcyclohexyl 2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropanoate;ethane;2-methylpropyl formate;(10E,12E,14E,22E)-3,3,21-trihydroxy-4,10,18,22-tetramethyl-1-(2-methylpiperidin-1-yl)hexacosa-10,12,14,22-tetraene-1,2,19,25-tetrone
SMILESCC.CC(=O)C/C=C(\C)C(O)CC(=O)C(C)CC/C=C/C=C/C=C(\C)CCCCCC(C)C(O)(O)C(=O)C(=O)N1CCCCC1C.CC(C)COC=O.CC(C)OCC(C)(CO)C(=O)OC1CCCCC1
InChIInChI=1S/C36H57NO7.C14H26O4.C5H10O2.C2H6/c1-26(17-11-8-7-9-13-19-27(2)32(39)25-33(40)28(3)22-23-31(6)38)18-12-10-14-20-29(4)36(43,44)34(41)35(42)37-24-16-15-21-30(37)5;1-11(2)17-10-14(3,9-15)13(16)18-12-7-5-4-6-8-12;1-5(2)3-7-4-6;1-2/h7-9,11,17,22,27,29-30,33,40,43-44H,10,12-16,18-21,23-25H2,1-6H3;11-12,15H,4-10H2,1-3H3;4-5H,3H2,1-2H3;1-2H3/b9-7+,11-8+,26-17+,28-22+;;;
InChIKeyPUKFTUGILMQDGW-FRSRWIDISA-N
MW1006.41 g/mol
LogP10.07
Rot. Bonds29

About cyclohexyl 2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropanoate;ethane;2-methylpropyl formate;(10E,12E,14E,22E)-3,3,21-trihydroxy-4,10,18,22-tetramethyl-1-(2-methylpiperidin-1-yl)hexacosa-10,12,14,22-tetraene-1,2,19,25-tetrone

cyclohexyl 2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropanoate;ethane;2-methylpropyl formate;(10E,12E,14E,22E)-3,3,21-trihydroxy-4,10,18,22-tetramethyl-1-(2-methylpiperidin-1-yl)hexacosa-10,12,14,22-tetraene-1,2,19,25-tetrone (PubChem CID 145213355) has the molecular formula C57H99NO13 and a molecular weight of 1006.41 g/mol. Its IUPAC name is cyclohexyl 2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropanoate;ethane;2-methylpropyl formate;(10E,12E,14E,22E)-3,3,21-trihydroxy-4,10,18,22-tetramethyl-1-(2-methylpiperidin-1-yl)hexacosa-10,12,14,22-tetraene-1,2,19,25-tetrone.

Molecular Properties

Compound Namecyclohexyl 2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropanoate;ethane;2-methylpropyl formate;(10E,12E,14E,22E)-3,3,21-trihydroxy-4,10,18,22-tetramethyl-1-(2-methylpiperidin-1-yl)hexacosa-10,12,14,22-tetraene-1,2,19,25-tetrone
PubChem CID145213355
Molecular FormulaC57H99NO13
Molecular Weight1006.41 g/mol
Exact Mass1005.71
IUPAC Namecyclohexyl 2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropanoate;ethane;2-methylpropyl formate;(10E,12E,14E,22E)-3,3,21-trihydroxy-4,10,18,22-tetramethyl-1-(2-methylpiperidin-1-yl)hexacosa-10,12,14,22-tetraene-1,2,19,25-tetrone
SMILESCC.CC(=O)C/C=C(\C)C(O)CC(=O)C(C)CC/C=C/C=C/C=C(\C)CCCCCC(C)C(O)(O)C(=O)C(=O)N1CCCCC1C.CC(C)COC=O.CC(C)OCC(C)(CO)C(=O)OC1CCCCC1
InChIInChI=1S/C36H57NO7.C14H26O4.C5H10O2.C2H6/c1-26(17-11-8-7-9-13-19-27(2)32(39)25-33(40)28(3)22-23-31(6)38)18-12-10-14-20-29(4)36(43,44)34(41)35(42)37-24-16-15-21-30(37)5;1-11(2)17-10-14(3,9-15)13(16)18-12-7-5-4-6-8-12;1-5(2)3-7-4-6;1-2/h7-9,11,17,22,27,29-30,33,40,43-44H,10,12-16,18-21,23-25H2,1-6H3;11-12,15H,4-10H2,1-3H3;4-5H,3H2,1-2H3;1-2H3/b9-7+,11-8+,26-17+,28-22+;;;
InChIKeyPUKFTUGILMQDGW-FRSRWIDISA-N
XLogP10.07
TPSA214.27 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001006.41
LogP ≤ 510.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze cyclohexyl 2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropanoate;ethane;2-methylpropyl formate;(10E,12E,14E,22E)-3,3,21-trihydroxy-4,10,18,22-tetramethyl-1-(2-methylpiperidin-1-yl)hexacosa-10,12,14,22-tetraene-1,2,19,25-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropanoate;ethane;2-methylpropyl formate;(10E,12E,14E,22E)-3,3,21-trihydroxy-4,10,18,22-tetramethyl-1-(2-methylpiperidin-1-yl)hexacosa-10,12,14,22-tetraene-1,2,19,25-tetrone?
The IUPAC name of cyclohexyl 2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropanoate;ethane;2-methylpropyl formate;(10E,12E,14E,22E)-3,3,21-trihydroxy-4,10,18,22-tetramethyl-1-(2-methylpiperidin-1-yl)hexacosa-10,12,14,22-tetraene-1,2,19,25-tetrone (CID 145213355) is cyclohexyl 2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropanoate;ethane;2-methylpropyl formate;(10E,12E,14E,22E)-3,3,21-trihydroxy-4,10,18,22-tetramethyl-1-(2-methylpiperidin-1-yl)hexacosa-10,12,14,22-tetraene-1,2,19,25-tetrone.
What is the SMILES notation for cyclohexyl 2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropanoate;ethane;2-methylpropyl formate;(10E,12E,14E,22E)-3,3,21-trihydroxy-4,10,18,22-tetramethyl-1-(2-methylpiperidin-1-yl)hexacosa-10,12,14,22-tetraene-1,2,19,25-tetrone?
The canonical SMILES for cyclohexyl 2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropanoate;ethane;2-methylpropyl formate;(10E,12E,14E,22E)-3,3,21-trihydroxy-4,10,18,22-tetramethyl-1-(2-methylpiperidin-1-yl)hexacosa-10,12,14,22-tetraene-1,2,19,25-tetrone is CC.CC(=O)C/C=C(\C)C(O)CC(=O)C(C)CC/C=C/C=C/C=C(\C)CCCCCC(C)C(O)(O)C(=O)C(=O)N1CCCCC1C.CC(C)COC=O.CC(C)OCC(C)(CO)C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropanoate;ethane;2-methylpropyl formate;(10E,12E,14E,22E)-3,3,21-trihydroxy-4,10,18,22-tetramethyl-1-(2-methylpiperidin-1-yl)hexacosa-10,12,14,22-tetraene-1,2,19,25-tetrone?
The InChIKey is PUKFTUGILMQDGW-FRSRWIDISA-N. The full InChI is InChI=1S/C36H57NO7.C14H26O4.C5H10O2.C2H6/c1-26(17-11-8-7-9-13-19-27(2)32(39)25-33(40)28(3)22-23-31(6)38)18-12-10-14-20-29(4)36(43,44)34(41)35(42)37-24-16-15-21-30(37)5;1-11(2)17-10-14(3,9-15)13(16)18-12-7-5-4-6-8-12;1-5(2)3-7-4-6;1-2/h7-9,11,17,22,27,29-30,33,40,43-44H,10,12-16,18-21,23-25H2,1-6H3;11-12,15H,4-10H2,1-3H3;4-5H,3H2,1-2H3;1-2H3/b9-7+,11-8+,26-17+,28-22+;;;.
What are the key properties of cyclohexyl 2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropanoate;ethane;2-methylpropyl formate;(10E,12E,14E,22E)-3,3,21-trihydroxy-4,10,18,22-tetramethyl-1-(2-methylpiperidin-1-yl)hexacosa-10,12,14,22-tetraene-1,2,19,25-tetrone?
cyclohexyl 2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropanoate;ethane;2-methylpropyl formate;(10E,12E,14E,22E)-3,3,21-trihydroxy-4,10,18,22-tetramethyl-1-(2-methylpiperidin-1-yl)hexacosa-10,12,14,22-tetraene-1,2,19,25-tetrone has a molecular weight of 1006.41 g/mol, XLogP of 10.07, 29 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropanoate;ethane;2-methylpropyl formate;(10E,12E,14E,22E)-3,3,21-trihydroxy-4,10,18,22-tetramethyl-1-(2-methylpiperidin-1-yl)hexacosa-10,12,14,22-tetraene-1,2,19,25-tetrone is sourced from PubChem (CID 145213355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).