(1R,5S,8R,13R,14S)-6-(hydroxymethyl)-11,11,16,16-tetramethyl-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-14-ol

C23H36O5 — CID 56926395

IUPAC(1R,5S,8R,13R,14S)-6-(hydroxymethyl)-11,11,16,16-tetramethyl-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-14-ol
SMILESCC1(C)OC2[C@H]3CCC4[C@]56CCCC(C)(C)C5[C@H](O)[C@](OC6)(O1)[C@@]24CC3CO
InChIInChI=1S/C23H36O5/c1-19(2)8-5-9-21-12-26-23(17(25)16(19)21)22-10-13(11-24)14(6-7-15(21)22)18(22)27-20(3,4)28-23/h13-18,24-25H,5-12H2,1-4H3/t13?,14-,15?,16?,17-,18?,21+,22+,23-/m0/s1
InChIKeySHXBIPIIEMNALE-ZBQPMGQASA-N
MW392.54 g/mol
LogP3.08
Rot. Bonds1

About (1R,5S,8R,13R,14S)-6-(hydroxymethyl)-11,11,16,16-tetramethyl-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-14-ol

(1R,5S,8R,13R,14S)-6-(hydroxymethyl)-11,11,16,16-tetramethyl-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-14-ol (PubChem CID 56926395) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is (1R,5S,8R,13R,14S)-6-(hydroxymethyl)-11,11,16,16-tetramethyl-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-14-ol.

Molecular Properties

Compound Name(1R,5S,8R,13R,14S)-6-(hydroxymethyl)-11,11,16,16-tetramethyl-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-14-ol
PubChem CID56926395
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name(1R,5S,8R,13R,14S)-6-(hydroxymethyl)-11,11,16,16-tetramethyl-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-14-ol
SMILESCC1(C)OC2[C@H]3CCC4[C@]56CCCC(C)(C)C5[C@H](O)[C@](OC6)(O1)[C@@]24CC3CO
InChIInChI=1S/C23H36O5/c1-19(2)8-5-9-21-12-26-23(17(25)16(19)21)22-10-13(11-24)14(6-7-15(21)22)18(22)27-20(3,4)28-23/h13-18,24-25H,5-12H2,1-4H3/t13?,14-,15?,16?,17-,18?,21+,22+,23-/m0/s1
InChIKeySHXBIPIIEMNALE-ZBQPMGQASA-N
XLogP3.08
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,5S,8R,13R,14S)-6-(hydroxymethyl)-11,11,16,16-tetramethyl-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-14-ol with MolForge

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Related Compounds

(1S,2S,5S,9R,14S,15R)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-7,19-dioxo-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-18-carbaldehyde
CID 129024391
(1S,2S,5S,5'S,6R,11S,12R,15R,19R)-19-acetyl-5'-ethoxy-11-hydroxy-8,8,13,13-tetramethyl-5-prop-1-en-2-ylspiro[7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadecane-15,2'-oxolane]-16-one
CID 121265825
[(1S,2S,4aS,8aR)-1,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol
CID 154016462
(1R,2S,5S,6R,8R,9S,10S,11R,12S,18R)-9,10,18-trihydroxy-12-(hydroxymethyl)-12-methyl-6-(3-oxobutyl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 162981356
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2S,5S,8R,9R,13R,14S,15R,19S)-19-hydroxy-11,11,16,16-tetramethyl-6-methylidene-7-oxo-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-14-yl]oxy]oxan-3-yl] acetate
CID 101199245
(3aS,5S,5aS,9aS,9bR)-3a-(hydroxymethyl)-6,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-5-ol
CID 101113599
(1R,2S,4R,6R,9S,10R)-9-(hydroxymethyl)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-2-ol
CID 102186301
(1R,2S,3S,5S,7R,8S,9R,10S,11R,12R)-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10-tetrol
CID 44557786
(1S,5S,8R,9R,14S)-14-hydroxy-11,11,16,16-tetramethylspiro[10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-6,2'-aziridine]-7,19-dione
CID 121262669
14-hydroxy-21-(4-hydroxybutoxy)-6,6,11,11,16,16-hexamethyl-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one
CID 123572479
(1S,2S,5S,6R,11S,12R,13R,19R)-19-acetyl-13-ethyl-11-hydroxy-8,8,13-trimethyl-5-prop-1-en-2-yl-7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadec-14-en-16-one
CID 130307658
(1S,2S,5S,6R,11S,12R,13S,19R)-19-acetyl-13-ethyl-11-hydroxy-8,8,13-trimethyl-5-prop-1-en-2-yl-7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadec-14-en-16-one
CID 130307705

Frequently Asked Questions

What is the IUPAC name of (1R,5S,8R,13R,14S)-6-(hydroxymethyl)-11,11,16,16-tetramethyl-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-14-ol?
The IUPAC name of (1R,5S,8R,13R,14S)-6-(hydroxymethyl)-11,11,16,16-tetramethyl-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-14-ol (CID 56926395) is (1R,5S,8R,13R,14S)-6-(hydroxymethyl)-11,11,16,16-tetramethyl-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-14-ol.
What is the SMILES notation for (1R,5S,8R,13R,14S)-6-(hydroxymethyl)-11,11,16,16-tetramethyl-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-14-ol?
The canonical SMILES for (1R,5S,8R,13R,14S)-6-(hydroxymethyl)-11,11,16,16-tetramethyl-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-14-ol is CC1(C)OC2[C@H]3CCC4[C@]56CCCC(C)(C)C5[C@H](O)[C@](OC6)(O1)[C@@]24CC3CO.
What is the InChIKey of (1R,5S,8R,13R,14S)-6-(hydroxymethyl)-11,11,16,16-tetramethyl-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-14-ol?
The InChIKey is SHXBIPIIEMNALE-ZBQPMGQASA-N. The full InChI is InChI=1S/C23H36O5/c1-19(2)8-5-9-21-12-26-23(17(25)16(19)21)22-10-13(11-24)14(6-7-15(21)22)18(22)27-20(3,4)28-23/h13-18,24-25H,5-12H2,1-4H3/t13?,14-,15?,16?,17-,18?,21+,22+,23-/m0/s1.
What are the key properties of (1R,5S,8R,13R,14S)-6-(hydroxymethyl)-11,11,16,16-tetramethyl-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-14-ol?
(1R,5S,8R,13R,14S)-6-(hydroxymethyl)-11,11,16,16-tetramethyl-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-14-ol has a molecular weight of 392.54 g/mol, XLogP of 3.08, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8R,13R,14S)-6-(hydroxymethyl)-11,11,16,16-tetramethyl-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-14-ol is sourced from PubChem (CID 56926395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).