(1S,4R,5R,8S,11R,13R,14S,17R,18S,19R,21S,23S,24R)-23-benzyl-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid

C45H70O6 — CID 163098032

IUPAC(1S,4R,5R,8S,11R,13R,14S,17R,18S,19R,21S,23S,24R)-23-benzyl-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
SMILESCCCCCC[C@@]12CC[C@]3(C)[C@H](CC[C@@]45[C@H](Cc6ccccc6)O[C@@](O)(C[C@@H](O)[C@]43CO)[C@@H]5CCC)[C@@]1(C)CC[C@@]1(C)CC[C@@](C)(C(=O)O)C[C@H]12
InChIInChI=1S/C45H70O6/c1-7-9-10-14-19-42-26-25-41(6)32(40(42,5)24-23-38(3)21-22-39(4,37(48)49)28-34(38)42)18-20-43-33(15-8-2)45(50,29-35(47)44(41,43)30-46)51-36(43)27-31-16-12-11-13-17-31/h11-13,16-17,32-36,46-47,50H,7-10,14-15,18-30H2,1-6H3,(H,48,49)/t32-,33-,34-,35-,36+,38-,39-,40-,41-,42+,43-,44+,45+/m1/s1
InChIKeyQETURQZNKGNFIV-BRSMXAKKSA-N
MW707.05 g/mol
LogP9.33
Rot. Bonds11

About (1S,4R,5R,8S,11R,13R,14S,17R,18S,19R,21S,23S,24R)-23-benzyl-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid

(1S,4R,5R,8S,11R,13R,14S,17R,18S,19R,21S,23S,24R)-23-benzyl-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid (PubChem CID 163098032) has the molecular formula C45H70O6 and a molecular weight of 707.05 g/mol. Its IUPAC name is (1S,4R,5R,8S,11R,13R,14S,17R,18S,19R,21S,23S,24R)-23-benzyl-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,5R,8S,11R,13R,14S,17R,18S,19R,21S,23S,24R)-23-benzyl-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
PubChem CID163098032
Molecular FormulaC45H70O6
Molecular Weight707.05 g/mol
Exact Mass706.52
IUPAC Name(1S,4R,5R,8S,11R,13R,14S,17R,18S,19R,21S,23S,24R)-23-benzyl-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
SMILESCCCCCC[C@@]12CC[C@]3(C)[C@H](CC[C@@]45[C@H](Cc6ccccc6)O[C@@](O)(C[C@@H](O)[C@]43CO)[C@@H]5CCC)[C@@]1(C)CC[C@@]1(C)CC[C@@](C)(C(=O)O)C[C@H]12
InChIInChI=1S/C45H70O6/c1-7-9-10-14-19-42-26-25-41(6)32(40(42,5)24-23-38(3)21-22-39(4,37(48)49)28-34(38)42)18-20-43-33(15-8-2)45(50,29-35(47)44(41,43)30-46)51-36(43)27-31-16-12-11-13-17-31/h11-13,16-17,32-36,46-47,50H,7-10,14-15,18-30H2,1-6H3,(H,48,49)/t32-,33-,34-,35-,36+,38-,39-,40-,41-,42+,43-,44+,45+/m1/s1
InChIKeyQETURQZNKGNFIV-BRSMXAKKSA-N
XLogP9.33
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.05
LogP ≤ 59.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4R,5R,8S,11R,13R,14S,17R,18S,19R,21S,23S,24R)-23-benzyl-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,8S,11R,13R,14S,17R,18S,19R,21S,23S,24R)-23-benzyl-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid?
The IUPAC name of (1S,4R,5R,8S,11R,13R,14S,17R,18S,19R,21S,23S,24R)-23-benzyl-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid (CID 163098032) is (1S,4R,5R,8S,11R,13R,14S,17R,18S,19R,21S,23S,24R)-23-benzyl-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid.
What is the SMILES notation for (1S,4R,5R,8S,11R,13R,14S,17R,18S,19R,21S,23S,24R)-23-benzyl-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid?
The canonical SMILES for (1S,4R,5R,8S,11R,13R,14S,17R,18S,19R,21S,23S,24R)-23-benzyl-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid is CCCCCC[C@@]12CC[C@]3(C)[C@H](CC[C@@]45[C@H](Cc6ccccc6)O[C@@](O)(C[C@@H](O)[C@]43CO)[C@@H]5CCC)[C@@]1(C)CC[C@@]1(C)CC[C@@](C)(C(=O)O)C[C@H]12.
What is the InChIKey of (1S,4R,5R,8S,11R,13R,14S,17R,18S,19R,21S,23S,24R)-23-benzyl-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid?
The InChIKey is QETURQZNKGNFIV-BRSMXAKKSA-N. The full InChI is InChI=1S/C45H70O6/c1-7-9-10-14-19-42-26-25-41(6)32(40(42,5)24-23-38(3)21-22-39(4,37(48)49)28-34(38)42)18-20-43-33(15-8-2)45(50,29-35(47)44(41,43)30-46)51-36(43)27-31-16-12-11-13-17-31/h11-13,16-17,32-36,46-47,50H,7-10,14-15,18-30H2,1-6H3,(H,48,49)/t32-,33-,34-,35-,36+,38-,39-,40-,41-,42+,43-,44+,45+/m1/s1.
What are the key properties of (1S,4R,5R,8S,11R,13R,14S,17R,18S,19R,21S,23S,24R)-23-benzyl-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid?
(1S,4R,5R,8S,11R,13R,14S,17R,18S,19R,21S,23S,24R)-23-benzyl-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid has a molecular weight of 707.05 g/mol, XLogP of 9.33, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,8S,11R,13R,14S,17R,18S,19R,21S,23S,24R)-23-benzyl-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid is sourced from PubChem (CID 163098032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).