4-[[(1S,4R,5R,8S,10R,13R,14R,17R,18S,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-oxobutanoic acid

C34H54O5 — CID 95795352

IUPAC4-[[(1S,4R,5R,8S,10R,13R,14R,17R,18S,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-oxobutanoic acid
SMILESCC1(C)CC[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@@H](OC(=O)CCC(=O)O)C(C)(C)[C@H]6CC[C@]54C)[C@@H]2[C@@H]1OC3
InChIInChI=1S/C34H54O5/c1-29(2)16-18-34-19-17-32(6)21(27(34)28(29)38-20-34)8-9-23-31(5)14-13-24(39-26(37)11-10-25(35)36)30(3,4)22(31)12-15-33(23,32)7/h21-24,27-28H,8-20H2,1-7H3,(H,35,36)/t21-,22-,23-,24-,27-,28+,31+,32-,33-,34+/m1/s1
InChIKeyVGKCTPZQAGVLMW-GVXZUDGDSA-N
MW542.80 g/mol
LogP7.65
Rot. Bonds4

About 4-[[(1S,4R,5R,8S,10R,13R,14R,17R,18S,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-oxobutanoic acid

4-[[(1S,4R,5R,8S,10R,13R,14R,17R,18S,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-oxobutanoic acid (PubChem CID 95795352) has the molecular formula C34H54O5 and a molecular weight of 542.80 g/mol. Its IUPAC name is 4-[[(1S,4R,5R,8S,10R,13R,14R,17R,18S,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1S,4R,5R,8S,10R,13R,14R,17R,18S,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-oxobutanoic acid
PubChem CID95795352
Molecular FormulaC34H54O5
Molecular Weight542.80 g/mol
Exact Mass542.40
IUPAC Name4-[[(1S,4R,5R,8S,10R,13R,14R,17R,18S,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-oxobutanoic acid
SMILESCC1(C)CC[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@@H](OC(=O)CCC(=O)O)C(C)(C)[C@H]6CC[C@]54C)[C@@H]2[C@@H]1OC3
InChIInChI=1S/C34H54O5/c1-29(2)16-18-34-19-17-32(6)21(27(34)28(29)38-20-34)8-9-23-31(5)14-13-24(39-26(37)11-10-25(35)36)30(3,4)22(31)12-15-33(23,32)7/h21-24,27-28H,8-20H2,1-7H3,(H,35,36)/t21-,22-,23-,24-,27-,28+,31+,32-,33-,34+/m1/s1
InChIKeyVGKCTPZQAGVLMW-GVXZUDGDSA-N
XLogP7.65
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.80
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(1S,4R,5R,8S,10R,13R,14R,17R,18S,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[(1R,4R,5R,8S,10R,13R,14R,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-oxobutanoic acid
CID 95795351
4-[[(1S,4R,5R,8S,10S,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-oxobutanoic acid
CID 124867893
4-[[(1S,4R,5R,8S,10S,13R,14R,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-oxobutanoic acid
CID 124867892
[(1R,4R,5R,8S,10S,13R,14R,17R,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 98134378
[(1R,4R,5R,8S,10R,13R,14R,17R,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 98134379
[(1R,4R,5R,8R,10S,13R,14S,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 95371401
[(1S,4R,5R,8R,10S,13R,14S,17S,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,2-trifluoroacetate
CID 51894861
[(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate
CID 89243892
2-(dimethylamino)ethyl-[2-[[(1R,4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethylazanium
CID 142268940
2-[[(1S,4R,5R,8S,10S,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxycarbonyl]benzoic acid
CID 124870627
2-[[(4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxycarbonyl]benzoic acid
CID 66575860
[(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate
CID 171156988

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,4R,5R,8S,10R,13R,14R,17R,18S,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1S,4R,5R,8S,10R,13R,14R,17R,18S,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-oxobutanoic acid (CID 95795352) is 4-[[(1S,4R,5R,8S,10R,13R,14R,17R,18S,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1S,4R,5R,8S,10R,13R,14R,17R,18S,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1S,4R,5R,8S,10R,13R,14R,17R,18S,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-oxobutanoic acid is CC1(C)CC[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@@H](OC(=O)CCC(=O)O)C(C)(C)[C@H]6CC[C@]54C)[C@@H]2[C@@H]1OC3.
What is the InChIKey of 4-[[(1S,4R,5R,8S,10R,13R,14R,17R,18S,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-oxobutanoic acid?
The InChIKey is VGKCTPZQAGVLMW-GVXZUDGDSA-N. The full InChI is InChI=1S/C34H54O5/c1-29(2)16-18-34-19-17-32(6)21(27(34)28(29)38-20-34)8-9-23-31(5)14-13-24(39-26(37)11-10-25(35)36)30(3,4)22(31)12-15-33(23,32)7/h21-24,27-28H,8-20H2,1-7H3,(H,35,36)/t21-,22-,23-,24-,27-,28+,31+,32-,33-,34+/m1/s1.
What are the key properties of 4-[[(1S,4R,5R,8S,10R,13R,14R,17R,18S,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-oxobutanoic acid?
4-[[(1S,4R,5R,8S,10R,13R,14R,17R,18S,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-oxobutanoic acid has a molecular weight of 542.80 g/mol, XLogP of 7.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,4R,5R,8S,10R,13R,14R,17R,18S,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 95795352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).