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

C32H52O5 — CID 163086417

IUPAC(1R,4S,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-19,21-dihydroxy-5,8,11,14,17-pentamethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
SMILESCCC[C@@H]1[C@@]23CC[C@H]4[C@@](C)(CC[C@@]5(C)[C@@H]6C[C@](C)(C(=O)O)CC[C@]6(C)CC[C@]45C)[C@@H]2[C@@H](O)C[C@]1(O)OC3
InChIInChI=1S/C32H52O5/c1-7-8-22-31-10-9-21-28(4,24(31)20(33)17-32(22,36)37-19-31)14-16-30(6)23-18-27(3,25(34)35)12-11-26(23,2)13-15-29(21,30)5/h20-24,33,36H,7-19H2,1-6H3,(H,34,35)/t20-,21-,22+,23+,24-,26+,27+,28+,29+,30-,31-,32-/m0/s1
InChIKeyOMVRXAPFZSMXHQ-RDMPTYHYSA-N
MW516.76 g/mol
LogP6.40
Rot. Bonds3

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

(1R,4S,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-19,21-dihydroxy-5,8,11,14,17-pentamethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid (PubChem CID 163086417) has the molecular formula C32H52O5 and a molecular weight of 516.76 g/mol. Its IUPAC name is (1R,4S,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-19,21-dihydroxy-5,8,11,14,17-pentamethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid.

Molecular Properties

Compound Name(1R,4S,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-19,21-dihydroxy-5,8,11,14,17-pentamethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
PubChem CID163086417
Molecular FormulaC32H52O5
Molecular Weight516.76 g/mol
Exact Mass516.38
IUPAC Name(1R,4S,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-19,21-dihydroxy-5,8,11,14,17-pentamethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
SMILESCCC[C@@H]1[C@@]23CC[C@H]4[C@@](C)(CC[C@@]5(C)[C@@H]6C[C@](C)(C(=O)O)CC[C@]6(C)CC[C@]45C)[C@@H]2[C@@H](O)C[C@]1(O)OC3
InChIInChI=1S/C32H52O5/c1-7-8-22-31-10-9-21-28(4,24(31)20(33)17-32(22,36)37-19-31)14-16-30(6)23-18-27(3,25(34)35)12-11-26(23,2)13-15-29(21,30)5/h20-24,33,36H,7-19H2,1-6H3,(H,34,35)/t20-,21-,22+,23+,24-,26+,27+,28+,29+,30-,31-,32-/m0/s1
InChIKeyOMVRXAPFZSMXHQ-RDMPTYHYSA-N
XLogP6.40
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.76
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,4S,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-19,21-dihydroxy-5,8,11,14,17-pentamethyl-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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Related Compounds

21,23-dihydroxy-5,8,11,14-tetramethyl-27-propyl-24-oxaheptacyclo[15.8.1.11,23.04,17.05,14.08,13.021,26]heptacos-19-ene-11-carboxylic acid
CID 163077384
(5R,8S,11R,14S,17R,20R,21R,24R)-20,21-dihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
CID 3001749
(1R,4S,5R,8R,11R,14S,17S,18S,19S,21S,23R,24R)-23-benzyl-14-hexyl-19,21-dihydroxy-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 162826888
(1S,4R,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-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 162907983
(1S,3S,6S,9R,10R,13S,16R,18R,19S,21R,22R,28R,29R)-3-hydroxy-28-(hydroxymethyl)-10,13,16,19-tetramethyl-29-propyl-4-oxaoctacyclo[19.4.2.11,22.13,6.09,22.010,19.013,18.06,28]nonacos-24-ene-16-carboxylic acid
CID 163100888
(1S,4R,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-19,21-dihydroxy-18-(hydroxymethyl)-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
CID 163095829
(1S,4R,7S,9S,10S,11S,14S,15R,17R,20S,23S,27R)-7,9-dihydroxy-11,17,20,23,27-pentamethyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid
CID 162830390
3-hydroxy-10,13,16,19,29-pentamethyl-4-oxaoctacyclo[19.4.2.11,22.13,6.09,22.010,19.013,18.06,28]nonacos-24-ene-16-carboxylic acid
CID 162832808
(1R,4R,5R,8S,11R,13R,14S,17R,20R,21R,23R,24R)-23-ethoxy-20-hydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
CID 10673436
(1R,5R,8S,11R,14S,17R,20R,21R,23R,24R)-23-ethoxy-20-hydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
CID 10006778
(1R,4S,5R,8S,11R,13R,14S,16S,19S,21S,24S,25R,26R)-14-hexyl-21-hydroxy-5,8,11,25,26-pentamethyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid
CID 162839355
(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

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-19,21-dihydroxy-5,8,11,14,17-pentamethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid?
The IUPAC name of (1R,4S,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-19,21-dihydroxy-5,8,11,14,17-pentamethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid (CID 163086417) is (1R,4S,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-19,21-dihydroxy-5,8,11,14,17-pentamethyl-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 (1R,4S,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-19,21-dihydroxy-5,8,11,14,17-pentamethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid?
The canonical SMILES for (1R,4S,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-19,21-dihydroxy-5,8,11,14,17-pentamethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid is CCC[C@@H]1[C@@]23CC[C@H]4[C@@](C)(CC[C@@]5(C)[C@@H]6C[C@](C)(C(=O)O)CC[C@]6(C)CC[C@]45C)[C@@H]2[C@@H](O)C[C@]1(O)OC3.
What is the InChIKey of (1R,4S,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-19,21-dihydroxy-5,8,11,14,17-pentamethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid?
The InChIKey is OMVRXAPFZSMXHQ-RDMPTYHYSA-N. The full InChI is InChI=1S/C32H52O5/c1-7-8-22-31-10-9-21-28(4,24(31)20(33)17-32(22,36)37-19-31)14-16-30(6)23-18-27(3,25(34)35)12-11-26(23,2)13-15-29(21,30)5/h20-24,33,36H,7-19H2,1-6H3,(H,34,35)/t20-,21-,22+,23+,24-,26+,27+,28+,29+,30-,31-,32-/m0/s1.
What are the key properties of (1R,4S,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-19,21-dihydroxy-5,8,11,14,17-pentamethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid?
(1R,4S,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-19,21-dihydroxy-5,8,11,14,17-pentamethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid has a molecular weight of 516.76 g/mol, XLogP of 6.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-19,21-dihydroxy-5,8,11,14,17-pentamethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid is sourced from PubChem (CID 163086417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).