24,26-diethyl-4-[3-ethyl-6-(2-hydroxyethoxy)-5-methoxyhexyl]-2,6,10,26-tetrahydroxy-11,22-dimethoxy-7,9,13,15,21-pentamethyl-3,25-dioxabicyclo[27.4.0]tritriaconta-8,16,18,20-tetraene-12,27,28-trione

C53H90O14 — CID 123280859

IUPAC24,26-diethyl-4-[3-ethyl-6-(2-hydroxyethoxy)-5-methoxyhexyl]-2,6,10,26-tetrahydroxy-11,22-dimethoxy-7,9,13,15,21-pentamethyl-3,25-dioxabicyclo[27.4.0]tritriaconta-8,16,18,20-tetraene-12,27,28-trione
SMILESCCC(CCC1CC(O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C(C)C(OC)CC(CC)OC(O)(CC)C(=O)C(=O)C2CCCCC2C(O)O1)CC(COCCO)OC
InChIInChI=1S/C53H90O14/c1-12-39(30-42(62-9)33-65-27-26-54)24-25-41-31-45(55)36(6)29-38(8)48(57)50(64-11)47(56)37(7)28-34(4)20-16-15-17-21-35(5)46(63-10)32-40(13-2)67-53(61,14-3)51(59)49(58)43-22-18-19-23-44(43)52(60)66-41/h15-17,20-21,29,34,36-37,39-46,48,50,52,54-55,57,60-61H,12-14,18-19,22-28,30-33H2,1-11H3
InChIKeyKHHHGLGXURGIBV-UHFFFAOYSA-N
MW951.29 g/mol
LogP7.17
Rot. Bonds15

About 24,26-diethyl-4-[3-ethyl-6-(2-hydroxyethoxy)-5-methoxyhexyl]-2,6,10,26-tetrahydroxy-11,22-dimethoxy-7,9,13,15,21-pentamethyl-3,25-dioxabicyclo[27.4.0]tritriaconta-8,16,18,20-tetraene-12,27,28-trione

24,26-diethyl-4-[3-ethyl-6-(2-hydroxyethoxy)-5-methoxyhexyl]-2,6,10,26-tetrahydroxy-11,22-dimethoxy-7,9,13,15,21-pentamethyl-3,25-dioxabicyclo[27.4.0]tritriaconta-8,16,18,20-tetraene-12,27,28-trione (PubChem CID 123280859) has the molecular formula C53H90O14 and a molecular weight of 951.29 g/mol. Its IUPAC name is 24,26-diethyl-4-[3-ethyl-6-(2-hydroxyethoxy)-5-methoxyhexyl]-2,6,10,26-tetrahydroxy-11,22-dimethoxy-7,9,13,15,21-pentamethyl-3,25-dioxabicyclo[27.4.0]tritriaconta-8,16,18,20-tetraene-12,27,28-trione.

Molecular Properties

Compound Name24,26-diethyl-4-[3-ethyl-6-(2-hydroxyethoxy)-5-methoxyhexyl]-2,6,10,26-tetrahydroxy-11,22-dimethoxy-7,9,13,15,21-pentamethyl-3,25-dioxabicyclo[27.4.0]tritriaconta-8,16,18,20-tetraene-12,27,28-trione
PubChem CID123280859
Molecular FormulaC53H90O14
Molecular Weight951.29 g/mol
Exact Mass950.63
IUPAC Name24,26-diethyl-4-[3-ethyl-6-(2-hydroxyethoxy)-5-methoxyhexyl]-2,6,10,26-tetrahydroxy-11,22-dimethoxy-7,9,13,15,21-pentamethyl-3,25-dioxabicyclo[27.4.0]tritriaconta-8,16,18,20-tetraene-12,27,28-trione
SMILESCCC(CCC1CC(O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C(C)C(OC)CC(CC)OC(O)(CC)C(=O)C(=O)C2CCCCC2C(O)O1)CC(COCCO)OC
InChIInChI=1S/C53H90O14/c1-12-39(30-42(62-9)33-65-27-26-54)24-25-41-31-45(55)36(6)29-38(8)48(57)50(64-11)47(56)37(7)28-34(4)20-16-15-17-21-35(5)46(63-10)32-40(13-2)67-53(61,14-3)51(59)49(58)43-22-18-19-23-44(43)52(60)66-41/h15-17,20-21,29,34,36-37,39-46,48,50,52,54-55,57,60-61H,12-14,18-19,22-28,30-33H2,1-11H3
InChIKeyKHHHGLGXURGIBV-UHFFFAOYSA-N
XLogP7.17
TPSA207.74 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.29
LogP ≤ 57.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 24,26-diethyl-4-[3-ethyl-6-(2-hydroxyethoxy)-5-methoxyhexyl]-2,6,10,26-tetrahydroxy-11,22-dimethoxy-7,9,13,15,21-pentamethyl-3,25-dioxabicyclo[27.4.0]tritriaconta-8,16,18,20-tetraene-12,27,28-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 24,26-diethyl-4-[3-ethyl-6-(2-hydroxyethoxy)-5-methoxyhexyl]-2,6,10,26-tetrahydroxy-11,22-dimethoxy-7,9,13,15,21-pentamethyl-3,25-dioxabicyclo[27.4.0]tritriaconta-8,16,18,20-tetraene-12,27,28-trione?
The IUPAC name of 24,26-diethyl-4-[3-ethyl-6-(2-hydroxyethoxy)-5-methoxyhexyl]-2,6,10,26-tetrahydroxy-11,22-dimethoxy-7,9,13,15,21-pentamethyl-3,25-dioxabicyclo[27.4.0]tritriaconta-8,16,18,20-tetraene-12,27,28-trione (CID 123280859) is 24,26-diethyl-4-[3-ethyl-6-(2-hydroxyethoxy)-5-methoxyhexyl]-2,6,10,26-tetrahydroxy-11,22-dimethoxy-7,9,13,15,21-pentamethyl-3,25-dioxabicyclo[27.4.0]tritriaconta-8,16,18,20-tetraene-12,27,28-trione.
What is the SMILES notation for 24,26-diethyl-4-[3-ethyl-6-(2-hydroxyethoxy)-5-methoxyhexyl]-2,6,10,26-tetrahydroxy-11,22-dimethoxy-7,9,13,15,21-pentamethyl-3,25-dioxabicyclo[27.4.0]tritriaconta-8,16,18,20-tetraene-12,27,28-trione?
The canonical SMILES for 24,26-diethyl-4-[3-ethyl-6-(2-hydroxyethoxy)-5-methoxyhexyl]-2,6,10,26-tetrahydroxy-11,22-dimethoxy-7,9,13,15,21-pentamethyl-3,25-dioxabicyclo[27.4.0]tritriaconta-8,16,18,20-tetraene-12,27,28-trione is CCC(CCC1CC(O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C(C)C(OC)CC(CC)OC(O)(CC)C(=O)C(=O)C2CCCCC2C(O)O1)CC(COCCO)OC.
What is the InChIKey of 24,26-diethyl-4-[3-ethyl-6-(2-hydroxyethoxy)-5-methoxyhexyl]-2,6,10,26-tetrahydroxy-11,22-dimethoxy-7,9,13,15,21-pentamethyl-3,25-dioxabicyclo[27.4.0]tritriaconta-8,16,18,20-tetraene-12,27,28-trione?
The InChIKey is KHHHGLGXURGIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H90O14/c1-12-39(30-42(62-9)33-65-27-26-54)24-25-41-31-45(55)36(6)29-38(8)48(57)50(64-11)47(56)37(7)28-34(4)20-16-15-17-21-35(5)46(63-10)32-40(13-2)67-53(61,14-3)51(59)49(58)43-22-18-19-23-44(43)52(60)66-41/h15-17,20-21,29,34,36-37,39-46,48,50,52,54-55,57,60-61H,12-14,18-19,22-28,30-33H2,1-11H3.
What are the key properties of 24,26-diethyl-4-[3-ethyl-6-(2-hydroxyethoxy)-5-methoxyhexyl]-2,6,10,26-tetrahydroxy-11,22-dimethoxy-7,9,13,15,21-pentamethyl-3,25-dioxabicyclo[27.4.0]tritriaconta-8,16,18,20-tetraene-12,27,28-trione?
24,26-diethyl-4-[3-ethyl-6-(2-hydroxyethoxy)-5-methoxyhexyl]-2,6,10,26-tetrahydroxy-11,22-dimethoxy-7,9,13,15,21-pentamethyl-3,25-dioxabicyclo[27.4.0]tritriaconta-8,16,18,20-tetraene-12,27,28-trione has a molecular weight of 951.29 g/mol, XLogP of 7.17, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 24,26-diethyl-4-[3-ethyl-6-(2-hydroxyethoxy)-5-methoxyhexyl]-2,6,10,26-tetrahydroxy-11,22-dimethoxy-7,9,13,15,21-pentamethyl-3,25-dioxabicyclo[27.4.0]tritriaconta-8,16,18,20-tetraene-12,27,28-trione is sourced from PubChem (CID 123280859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).