(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

C32H52O5 — CID 10006778

IUPAC(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
SMILESCCO[C@@H]1O[C@H]2[C@H](O)CC3[C@]4(C)CC[C@@]5(C)C6C[C@](C)(C(=O)O)CC[C@]6(C)CC[C@]5(C)C4CC[C@]31[C@H]2C
InChIInChI=1S/C32H52O5/c1-8-36-26-32-10-9-21-29(5,22(32)17-20(33)24(37-26)19(32)2)14-16-31(7)23-18-28(4,25(34)35)12-11-27(23,3)13-15-30(21,31)6/h19-24,26,33H,8-18H2,1-7H3,(H,34,35)/t19-,20+,21?,22?,23?,24+,26+,27+,28+,29+,30+,31-,32-/m0/s1
InChIKeyMILUXBBEUPIOMH-NGAFZIQCSA-N
MW516.76 g/mol
LogP6.66
Rot. Bonds3

About (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

(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 (PubChem CID 10006778) has the molecular formula C32H52O5 and a molecular weight of 516.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10006778
Molecular FormulaC32H52O5
Molecular Weight516.76 g/mol
Exact Mass516.38
IUPAC Name(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
SMILESCCO[C@@H]1O[C@H]2[C@H](O)CC3[C@]4(C)CC[C@@]5(C)C6C[C@](C)(C(=O)O)CC[C@]6(C)CC[C@]5(C)C4CC[C@]31[C@H]2C
InChIInChI=1S/C32H52O5/c1-8-36-26-32-10-9-21-29(5,22(32)17-20(33)24(37-26)19(32)2)14-16-31(7)23-18-28(4,25(34)35)12-11-27(23,3)13-15-30(21,31)6/h19-24,26,33H,8-18H2,1-7H3,(H,34,35)/t19-,20+,21?,22?,23?,24+,26+,27+,28+,29+,30+,31-,32-/m0/s1
InChIKeyMILUXBBEUPIOMH-NGAFZIQCSA-N
XLogP6.66
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.76
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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
(3R,4R,4aS,6bR,8aR,12aR,14aS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene-2,3-diol
CID 5320364
(3S,4R,4aS,6aR,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-ol
CID 162967135
(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
(2R,4aS,6aR,6aR,6bS,8aR,12aR,14aS,14bR)-8a-formyl-2,4a,6a,6a,9,10,14a-heptamethyl-11-oxo-3,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 162870977
[(3R,4R,4aS,6aS,6aS,6bR,8aR,12aS,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate
CID 162874109
(1R,4S,5R,8S,11R,13R,14S,17R,18S,21S,23R,24R)-14-hexyl-21-hydroxy-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,17,24-pentamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
CID 162840764
(2S,4aS,6aR,6aR,6bS,8aR,12aS,14aS,14bR)-8a-formyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 163014033
(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
1,5,6,11,14,17,21-heptamethylhexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-7-ol
CID 15628204

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCO[C@@H]1O[C@H]2[C@H](O)CC3[C@]4(C)CC[C@@]5(C)C6C[C@](C)(C(=O)O)CC[C@]6(C)CC[C@]5(C)C4CC[C@]31[C@H]2C.
What is the InChIKey of (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?
The InChIKey is MILUXBBEUPIOMH-NGAFZIQCSA-N. The full InChI is InChI=1S/C32H52O5/c1-8-36-26-32-10-9-21-29(5,22(32)17-20(33)24(37-26)19(32)2)14-16-31(7)23-18-28(4,25(34)35)12-11-27(23,3)13-15-30(21,31)6/h19-24,26,33H,8-18H2,1-7H3,(H,34,35)/t19-,20+,21?,22?,23?,24+,26+,27+,28+,29+,30+,31-,32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 516.76 g/mol, XLogP of 6.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10006778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).