[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

C28H42O6 — CID 163107474

IUPAC[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
SMILESCC(=O)OC1CC2C(CCC3C2(C)CCC2C(C)(CO)CCCC23C)C2CC3OC(=O)CC13O2
InChIInChI=1S/C28H42O6/c1-16(30)32-22-12-18-17(19-13-23-28(22,34-19)14-24(31)33-23)6-7-21-26(18,3)11-8-20-25(2,15-29)9-5-10-27(20,21)4/h17-23,29H,5-15H2,1-4H3
InChIKeyBIEGPDCQAUHIKP-UHFFFAOYSA-N
MW474.64 g/mol
LogP4.41
Rot. Bonds2

About [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

[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 (PubChem CID 163107474) has the molecular formula C28H42O6 and a molecular weight of 474.64 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID163107474
Molecular FormulaC28H42O6
Molecular Weight474.64 g/mol
Exact Mass474.30
IUPAC Name[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
SMILESCC(=O)OC1CC2C(CCC3C2(C)CCC2C(C)(CO)CCCC23C)C2CC3OC(=O)CC13O2
InChIInChI=1S/C28H42O6/c1-16(30)32-22-12-18-17(19-13-23-28(22,34-19)14-24(31)33-23)6-7-21-26(18,3)11-8-20-25(2,15-29)9-5-10-27(20,21)4/h17-23,29H,5-15H2,1-4H3
InChIKeyBIEGPDCQAUHIKP-UHFFFAOYSA-N
XLogP4.41
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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Related Compounds

(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
[(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
[(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
(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
[(3aS,4S,5bR,8S,11aS,13S,13aS,13bS)-8-ethyl-4-hydroxy-3,5b,8,11a,13a-pentamethyl-1-oxo-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 162855297
[5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 163011328
[(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
(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
(5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl) acetate
CID 14286063
[(3aS,4S,5bR,11aS,13aS,13bS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-13-oxo-1,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate
CID 23424750
(8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl) acetate
CID 73319345
[(1R,5bR,8R,11aR,13S,13aS,13bS)-13-acetyloxy-1-hydroxy-5b,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-8-yl]methyl acetate
CID 162986579

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OC1CC2C(CCC3C2(C)CCC2C(C)(CO)CCCC23C)C2CC3OC(=O)CC13O2.
What is the InChIKey of [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?
The InChIKey is BIEGPDCQAUHIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O6/c1-16(30)32-22-12-18-17(19-13-23-28(22,34-19)14-24(31)33-23)6-7-21-26(18,3)11-8-20-25(2,15-29)9-5-10-27(20,21)4/h17-23,29H,5-15H2,1-4H3.
What are the key properties of [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?
[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 has a molecular weight of 474.64 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 163107474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).