(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

C31H50O6 — CID 163095829

IUPAC(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
SMILESC[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@]2(CO)[C@@H](O)C[C@]1(O)OC3
InChIInChI=1S/C31H50O6/c1-19-29-8-7-20-26(4)12-11-24(2)9-10-25(3,23(34)35)15-21(24)27(26,5)13-14-28(20,6)30(29,17-32)22(33)16-31(19,36)37-18-29/h19-22,32-33,36H,7-18H2,1-6H3,(H,34,35)/t19-,20-,21-,22+,24-,25-,26-,27+,28-,29+,30+,31+/m1/s1
InChIKeyOFJBEEKWIVBJST-KKKCCWTNSA-N
MW518.74 g/mol
LogP4.98
Rot. Bonds2

About (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

(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 (PubChem CID 163095829) has the molecular formula C31H50O6 and a molecular weight of 518.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163095829
Molecular FormulaC31H50O6
Molecular Weight518.74 g/mol
Exact Mass518.36
IUPAC Name(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
SMILESC[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@]2(CO)[C@@H](O)C[C@]1(O)OC3
InChIInChI=1S/C31H50O6/c1-19-29-8-7-20-26(4)12-11-24(2)9-10-25(3,23(34)35)15-21(24)27(26,5)13-14-28(20,6)30(29,17-32)22(33)16-31(19,36)37-18-29/h19-22,32-33,36H,7-18H2,1-6H3,(H,34,35)/t19-,20-,21-,22+,24-,25-,26-,27+,28-,29+,30+,31+/m1/s1
InChIKeyOFJBEEKWIVBJST-KKKCCWTNSA-N
XLogP4.98
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.74
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
19,21-dihydroxy-18-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-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 163020073
(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,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
(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
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
(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,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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[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@]2(CO)[C@@H](O)C[C@]1(O)OC3.
What is the InChIKey of (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?
The InChIKey is OFJBEEKWIVBJST-KKKCCWTNSA-N. The full InChI is InChI=1S/C31H50O6/c1-19-29-8-7-20-26(4)12-11-24(2)9-10-25(3,23(34)35)15-21(24)27(26,5)13-14-28(20,6)30(29,17-32)22(33)16-31(19,36)37-18-29/h19-22,32-33,36H,7-18H2,1-6H3,(H,34,35)/t19-,20-,21-,22+,24-,25-,26-,27+,28-,29+,30+,31+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 518.74 g/mol, XLogP of 4.98, 2 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,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 is sourced from PubChem (CID 163095829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).