(1S,2R,4R,5S,9S,13R,17S,18S,20R)-2-acetyloxy-5,9,13-trimethyl-22-oxo-21,24-dioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosane-9-carboxylic acid

C28H40O7 — CID 163113036

IUPAC(1S,2R,4R,5S,9S,13R,17S,18S,20R)-2-acetyloxy-5,9,13-trimethyl-22-oxo-21,24-dioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosane-9-carboxylic acid
SMILESCC(=O)O[C@@H]1C[C@@H]2[C@H](CCC3[C@@]4(C)CCC[C@](C)(C(=O)O)C4CC[C@]32C)[C@@H]2C[C@H]3OC(=O)C[C@]13O2
InChIInChI=1S/C28H40O7/c1-15(29)33-21-12-17-16(18-13-22-28(21,35-18)14-23(30)34-22)6-7-19-25(17,2)11-8-20-26(19,3)9-5-10-27(20,4)24(31)32/h16-22H,5-14H2,1-4H3,(H,31,32)/t16-,17+,18-,19?,20?,21+,22+,25-,26+,27-,28-/m0/s1
InChIKeyRIIXSIISENQWME-UIVPNUFASA-N
MW488.62 g/mol
LogP4.50
Rot. Bonds2

About (1S,2R,4R,5S,9S,13R,17S,18S,20R)-2-acetyloxy-5,9,13-trimethyl-22-oxo-21,24-dioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosane-9-carboxylic acid

(1S,2R,4R,5S,9S,13R,17S,18S,20R)-2-acetyloxy-5,9,13-trimethyl-22-oxo-21,24-dioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosane-9-carboxylic acid (PubChem CID 163113036) has the molecular formula C28H40O7 and a molecular weight of 488.62 g/mol. Its IUPAC name is (1S,2R,4R,5S,9S,13R,17S,18S,20R)-2-acetyloxy-5,9,13-trimethyl-22-oxo-21,24-dioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosane-9-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4R,5S,9S,13R,17S,18S,20R)-2-acetyloxy-5,9,13-trimethyl-22-oxo-21,24-dioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosane-9-carboxylic acid
PubChem CID163113036
Molecular FormulaC28H40O7
Molecular Weight488.62 g/mol
Exact Mass488.28
IUPAC Name(1S,2R,4R,5S,9S,13R,17S,18S,20R)-2-acetyloxy-5,9,13-trimethyl-22-oxo-21,24-dioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosane-9-carboxylic acid
SMILESCC(=O)O[C@@H]1C[C@@H]2[C@H](CCC3[C@@]4(C)CCC[C@](C)(C(=O)O)C4CC[C@]32C)[C@@H]2C[C@H]3OC(=O)C[C@]13O2
InChIInChI=1S/C28H40O7/c1-15(29)33-21-12-17-16(18-13-22-28(21,35-18)14-23(30)34-22)6-7-19-25(17,2)11-8-20-26(19,3)9-5-10-27(20,4)24(31)32/h16-22H,5-14H2,1-4H3,(H,31,32)/t16-,17+,18-,19?,20?,21+,22+,25-,26+,27-,28-/m0/s1
InChIKeyRIIXSIISENQWME-UIVPNUFASA-N
XLogP4.50
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2R,4R,5S,9S,13R,17S,18S,20R)-2-acetyloxy-5,9,13-trimethyl-22-oxo-21,24-dioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosane-9-carboxylic acid with MolForge

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Related Compounds

[9-(hydroxymethyl)-5,9,13-trimethyl-22-oxo-21,24-dioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-2-yl] acetate
CID 163107474
[(1S,2R,4R,5S,13S,17S,18R,20S)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-2-yl] acetate
CID 10049914
[(1S,2R,4R,5S,9S,13R,14S,17S,18S,20S)-2-acetyloxy-5,9,13-trimethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate
CID 10577828
(3S,3aS,5S,5aR,5bR,7aR,8S,11aR,11bS,13aS,13bS)-5-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid
CID 162959257
(3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e][1]benzofuran-6-yl) acetate
CID 519054
(1R,4R,5S,9R,13S,14S)-14-acetyloxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 23857578
(1'R,2S,4'S,5'R,9'S,10'S,13'R,15'R)-15'-acetyloxy-5',9'-dimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid
CID 162870446
(1R,4aS,4bS,6S,8R,8aS,10aS)-8-hydroxy-1,4a,6,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 142182842
[(1R,3R,4aR,4bS,10aS,12aS)-3-[(2S)-2-acetyloxy-5-oxo-2H-furan-3-yl]-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate
CID 10553502
(1R,4S,5R,9S,10S,13R,14R,15S)-15-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162895179
(1R,2S,4S,5S,9S,10S,12R,13S,14S)-2-acetyloxy-5,9,12,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 162978269
(1S,4S,5R,9S,10R,13R,15S,16S)-16-acetyloxy-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124893131

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S,9S,13R,17S,18S,20R)-2-acetyloxy-5,9,13-trimethyl-22-oxo-21,24-dioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosane-9-carboxylic acid?
The IUPAC name of (1S,2R,4R,5S,9S,13R,17S,18S,20R)-2-acetyloxy-5,9,13-trimethyl-22-oxo-21,24-dioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosane-9-carboxylic acid (CID 163113036) is (1S,2R,4R,5S,9S,13R,17S,18S,20R)-2-acetyloxy-5,9,13-trimethyl-22-oxo-21,24-dioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosane-9-carboxylic acid.
What is the SMILES notation for (1S,2R,4R,5S,9S,13R,17S,18S,20R)-2-acetyloxy-5,9,13-trimethyl-22-oxo-21,24-dioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosane-9-carboxylic acid?
The canonical SMILES for (1S,2R,4R,5S,9S,13R,17S,18S,20R)-2-acetyloxy-5,9,13-trimethyl-22-oxo-21,24-dioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosane-9-carboxylic acid is CC(=O)O[C@@H]1C[C@@H]2[C@H](CCC3[C@@]4(C)CCC[C@](C)(C(=O)O)C4CC[C@]32C)[C@@H]2C[C@H]3OC(=O)C[C@]13O2.
What is the InChIKey of (1S,2R,4R,5S,9S,13R,17S,18S,20R)-2-acetyloxy-5,9,13-trimethyl-22-oxo-21,24-dioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosane-9-carboxylic acid?
The InChIKey is RIIXSIISENQWME-UIVPNUFASA-N. The full InChI is InChI=1S/C28H40O7/c1-15(29)33-21-12-17-16(18-13-22-28(21,35-18)14-23(30)34-22)6-7-19-25(17,2)11-8-20-26(19,3)9-5-10-27(20,4)24(31)32/h16-22H,5-14H2,1-4H3,(H,31,32)/t16-,17+,18-,19?,20?,21+,22+,25-,26+,27-,28-/m0/s1.
What are the key properties of (1S,2R,4R,5S,9S,13R,17S,18S,20R)-2-acetyloxy-5,9,13-trimethyl-22-oxo-21,24-dioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosane-9-carboxylic acid?
(1S,2R,4R,5S,9S,13R,17S,18S,20R)-2-acetyloxy-5,9,13-trimethyl-22-oxo-21,24-dioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosane-9-carboxylic acid has a molecular weight of 488.62 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5S,9S,13R,17S,18S,20R)-2-acetyloxy-5,9,13-trimethyl-22-oxo-21,24-dioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosane-9-carboxylic acid is sourced from PubChem (CID 163113036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).