5-[5,11-dihydroxy-13-(hydroxymethyl)-9,16-dimethyl-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-8-yl]pyran-2-one

C26H34O8 — CID 162939550

IUPAC5-[5,11-dihydroxy-13-(hydroxymethyl)-9,16-dimethyl-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-8-yl]pyran-2-one
SMILESCC12OC3CC(O1)C1(CO)C4C(O)CC5(C)C(c6ccc(=O)oc6)CCC5(O)C4CCC1(C3)O2
InChIInChI=1S/C26H34O8/c1-22-11-18(28)21-17(26(22,30)8-6-16(22)14-3-4-20(29)31-12-14)5-7-24-10-15-9-19(25(21,24)13-27)33-23(2,32-15)34-24/h3-4,12,15-19,21,27-28,30H,5-11,13H2,1-2H3
InChIKeyIROGPDLPDYVVFG-UHFFFAOYSA-N
MW474.55 g/mol
LogP2.04
Rot. Bonds2

About 5-[5,11-dihydroxy-13-(hydroxymethyl)-9,16-dimethyl-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-8-yl]pyran-2-one

5-[5,11-dihydroxy-13-(hydroxymethyl)-9,16-dimethyl-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-8-yl]pyran-2-one (PubChem CID 162939550) has the molecular formula C26H34O8 and a molecular weight of 474.55 g/mol. Its IUPAC name is 5-[5,11-dihydroxy-13-(hydroxymethyl)-9,16-dimethyl-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-8-yl]pyran-2-one.

Molecular Properties

Compound Name5-[5,11-dihydroxy-13-(hydroxymethyl)-9,16-dimethyl-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-8-yl]pyran-2-one
PubChem CID162939550
Molecular FormulaC26H34O8
Molecular Weight474.55 g/mol
Exact Mass474.23
IUPAC Name5-[5,11-dihydroxy-13-(hydroxymethyl)-9,16-dimethyl-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-8-yl]pyran-2-one
SMILESCC12OC3CC(O1)C1(CO)C4C(O)CC5(C)C(c6ccc(=O)oc6)CCC5(O)C4CCC1(C3)O2
InChIInChI=1S/C26H34O8/c1-22-11-18(28)21-17(26(22,30)8-6-16(22)14-3-4-20(29)31-12-14)5-7-24-10-15-9-19(25(21,24)13-27)33-23(2,32-15)34-24/h3-4,12,15-19,21,27-28,30H,5-11,13H2,1-2H3
InChIKeyIROGPDLPDYVVFG-UHFFFAOYSA-N
XLogP2.04
TPSA118.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[5,11-dihydroxy-13-(hydroxymethyl)-9,16-dimethyl-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-8-yl]pyran-2-one with MolForge

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Related Compounds

(1S,4R,5S,8S,9R,11R,12S,13R,14R,16S,18S)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde
CID 157396986
5-(5-hydroxy-9,13,16-trimethyl-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-8-yl)pyran-2-one
CID 4281913
[5-hydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-13-yl]methyl acetate
CID 162899630
(1S,4S,5S,8R,9R,12R,13R,14R,16R,18S)-5-hydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde
CID 162930230
5-[(3S,5R,8R,9R,10R,11R,13R,14S,17R)-3,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 163023396
(1S,4S,5S,8R,9R,12R,13R,14R,16R,18S)-5-hydroxy-9-methyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde
CID 163093312
5-[(3S,5R,8R,9S,10S,11R,13R,14R,17R)-3,11,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 99567433
5-[9,14,16-trihydroxy-11-(hydroxymethyl)-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
CID 85122476
5-[(3S,5S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 10120
5-[(5S,10R,13R,14S)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 146158965
5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one;hydrate
CID 139053380
8-[[(3S,5R,10S,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoic acid
CID 5317474

Frequently Asked Questions

What is the IUPAC name of 5-[5,11-dihydroxy-13-(hydroxymethyl)-9,16-dimethyl-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-8-yl]pyran-2-one?
The IUPAC name of 5-[5,11-dihydroxy-13-(hydroxymethyl)-9,16-dimethyl-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-8-yl]pyran-2-one (CID 162939550) is 5-[5,11-dihydroxy-13-(hydroxymethyl)-9,16-dimethyl-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-8-yl]pyran-2-one.
What is the SMILES notation for 5-[5,11-dihydroxy-13-(hydroxymethyl)-9,16-dimethyl-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-8-yl]pyran-2-one?
The canonical SMILES for 5-[5,11-dihydroxy-13-(hydroxymethyl)-9,16-dimethyl-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-8-yl]pyran-2-one is CC12OC3CC(O1)C1(CO)C4C(O)CC5(C)C(c6ccc(=O)oc6)CCC5(O)C4CCC1(C3)O2.
What is the InChIKey of 5-[5,11-dihydroxy-13-(hydroxymethyl)-9,16-dimethyl-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-8-yl]pyran-2-one?
The InChIKey is IROGPDLPDYVVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O8/c1-22-11-18(28)21-17(26(22,30)8-6-16(22)14-3-4-20(29)31-12-14)5-7-24-10-15-9-19(25(21,24)13-27)33-23(2,32-15)34-24/h3-4,12,15-19,21,27-28,30H,5-11,13H2,1-2H3.
What are the key properties of 5-[5,11-dihydroxy-13-(hydroxymethyl)-9,16-dimethyl-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-8-yl]pyran-2-one?
5-[5,11-dihydroxy-13-(hydroxymethyl)-9,16-dimethyl-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-8-yl]pyran-2-one has a molecular weight of 474.55 g/mol, XLogP of 2.04, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5,11-dihydroxy-13-(hydroxymethyl)-9,16-dimethyl-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-8-yl]pyran-2-one is sourced from PubChem (CID 162939550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).