(1R,4R,5S,8R,11R,13R,14S,16R,19S,21S,23S,24S,25R,26S)-23-benzyl-21-hydroxy-5,8,11,14,25-pentamethyl-26-propyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid

C41H60O4 — CID 162992312

IUPAC(1R,4R,5S,8R,11R,13R,14S,16R,19S,21S,23S,24S,25R,26S)-23-benzyl-21-hydroxy-5,8,11,14,25-pentamethyl-26-propyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid
SMILESCCC[C@H]1[C@]23CC[C@@H]4[C@@]5(C)[C@H](CC[C@@H](C[C@]1(O)O[C@H]2Cc1ccccc1)[C@@H]53)C[C@@]1(C)[C@@H]2C[C@](C)(C(=O)O)CC[C@@]2(C)CC[C@@]41C
InChIInChI=1S/C41H60O4/c1-7-11-30-40-17-16-29-37(4)21-20-35(2)18-19-36(3,34(42)43)25-31(35)38(37,5)24-28-15-14-27(33(40)39(28,29)6)23-41(30,44)45-32(40)22-26-12-9-8-10-13-26/h8-10,12-13,27-33,44H,7,11,14-25H2,1-6H3,(H,42,43)/t27-,28+,29-,30-,31+,32-,33-,35-,36+,37-,38-,39+,40+,41-/m0/s1
InChIKeyHLESGSRUCQRKFU-TZDQYLJSSA-N
MW616.93 g/mol
LogP9.29
Rot. Bonds5

About (1R,4R,5S,8R,11R,13R,14S,16R,19S,21S,23S,24S,25R,26S)-23-benzyl-21-hydroxy-5,8,11,14,25-pentamethyl-26-propyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid

(1R,4R,5S,8R,11R,13R,14S,16R,19S,21S,23S,24S,25R,26S)-23-benzyl-21-hydroxy-5,8,11,14,25-pentamethyl-26-propyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid (PubChem CID 162992312) has the molecular formula C41H60O4 and a molecular weight of 616.93 g/mol. Its IUPAC name is (1R,4R,5S,8R,11R,13R,14S,16R,19S,21S,23S,24S,25R,26S)-23-benzyl-21-hydroxy-5,8,11,14,25-pentamethyl-26-propyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,5S,8R,11R,13R,14S,16R,19S,21S,23S,24S,25R,26S)-23-benzyl-21-hydroxy-5,8,11,14,25-pentamethyl-26-propyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid
PubChem CID162992312
Molecular FormulaC41H60O4
Molecular Weight616.93 g/mol
Exact Mass616.45
IUPAC Name(1R,4R,5S,8R,11R,13R,14S,16R,19S,21S,23S,24S,25R,26S)-23-benzyl-21-hydroxy-5,8,11,14,25-pentamethyl-26-propyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid
SMILESCCC[C@H]1[C@]23CC[C@@H]4[C@@]5(C)[C@H](CC[C@@H](C[C@]1(O)O[C@H]2Cc1ccccc1)[C@@H]53)C[C@@]1(C)[C@@H]2C[C@](C)(C(=O)O)CC[C@@]2(C)CC[C@@]41C
InChIInChI=1S/C41H60O4/c1-7-11-30-40-17-16-29-37(4)21-20-35(2)18-19-36(3,34(42)43)25-31(35)38(37,5)24-28-15-14-27(33(40)39(28,29)6)23-41(30,44)45-32(40)22-26-12-9-8-10-13-26/h8-10,12-13,27-33,44H,7,11,14-25H2,1-6H3,(H,42,43)/t27-,28+,29-,30-,31+,32-,33-,35-,36+,37-,38-,39+,40+,41-/m0/s1
InChIKeyHLESGSRUCQRKFU-TZDQYLJSSA-N
XLogP9.29
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.93
LogP ≤ 59.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,4R,5S,8R,11R,13R,14S,16R,19S,21S,23S,24S,25R,26S)-23-benzyl-21-hydroxy-5,8,11,14,25-pentamethyl-26-propyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,8R,11R,13R,14S,16R,19S,21S,23S,24S,25R,26S)-23-benzyl-21-hydroxy-5,8,11,14,25-pentamethyl-26-propyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid?
The IUPAC name of (1R,4R,5S,8R,11R,13R,14S,16R,19S,21S,23S,24S,25R,26S)-23-benzyl-21-hydroxy-5,8,11,14,25-pentamethyl-26-propyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid (CID 162992312) is (1R,4R,5S,8R,11R,13R,14S,16R,19S,21S,23S,24S,25R,26S)-23-benzyl-21-hydroxy-5,8,11,14,25-pentamethyl-26-propyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid.
What is the SMILES notation for (1R,4R,5S,8R,11R,13R,14S,16R,19S,21S,23S,24S,25R,26S)-23-benzyl-21-hydroxy-5,8,11,14,25-pentamethyl-26-propyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid?
The canonical SMILES for (1R,4R,5S,8R,11R,13R,14S,16R,19S,21S,23S,24S,25R,26S)-23-benzyl-21-hydroxy-5,8,11,14,25-pentamethyl-26-propyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid is CCC[C@H]1[C@]23CC[C@@H]4[C@@]5(C)[C@H](CC[C@@H](C[C@]1(O)O[C@H]2Cc1ccccc1)[C@@H]53)C[C@@]1(C)[C@@H]2C[C@](C)(C(=O)O)CC[C@@]2(C)CC[C@@]41C.
What is the InChIKey of (1R,4R,5S,8R,11R,13R,14S,16R,19S,21S,23S,24S,25R,26S)-23-benzyl-21-hydroxy-5,8,11,14,25-pentamethyl-26-propyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid?
The InChIKey is HLESGSRUCQRKFU-TZDQYLJSSA-N. The full InChI is InChI=1S/C41H60O4/c1-7-11-30-40-17-16-29-37(4)21-20-35(2)18-19-36(3,34(42)43)25-31(35)38(37,5)24-28-15-14-27(33(40)39(28,29)6)23-41(30,44)45-32(40)22-26-12-9-8-10-13-26/h8-10,12-13,27-33,44H,7,11,14-25H2,1-6H3,(H,42,43)/t27-,28+,29-,30-,31+,32-,33-,35-,36+,37-,38-,39+,40+,41-/m0/s1.
What are the key properties of (1R,4R,5S,8R,11R,13R,14S,16R,19S,21S,23S,24S,25R,26S)-23-benzyl-21-hydroxy-5,8,11,14,25-pentamethyl-26-propyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid?
(1R,4R,5S,8R,11R,13R,14S,16R,19S,21S,23S,24S,25R,26S)-23-benzyl-21-hydroxy-5,8,11,14,25-pentamethyl-26-propyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid has a molecular weight of 616.93 g/mol, XLogP of 9.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,8R,11R,13R,14S,16R,19S,21S,23S,24S,25R,26S)-23-benzyl-21-hydroxy-5,8,11,14,25-pentamethyl-26-propyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid is sourced from PubChem (CID 162992312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).