6-hydroxy-1,14-dimethyl-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-10,12-dioxapentacyclo[9.6.1.15,8.02,8.014,18]nonadecan-13-one

C26H40O10 — CID 85414985

IUPAC6-hydroxy-1,14-dimethyl-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-10,12-dioxapentacyclo[9.6.1.15,8.02,8.014,18]nonadecan-13-one
SMILESCC12CCCC3(C)C4CCC5CC4(COC(OC1=O)C23)CC5(O)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C26H40O10/c1-23-6-3-7-24(2)19(23)21(36-22(24)31)33-11-25-8-13(4-5-15(23)25)26(32,10-25)12-34-20-18(30)17(29)16(28)14(9-27)35-20/h13-21,27-30,32H,3-12H2,1-2H3
InChIKeyATWHGWYKSFRYBN-UHFFFAOYSA-N
MW512.60 g/mol
LogP0.07
Rot. Bonds4

About 6-hydroxy-1,14-dimethyl-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-10,12-dioxapentacyclo[9.6.1.15,8.02,8.014,18]nonadecan-13-one

6-hydroxy-1,14-dimethyl-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-10,12-dioxapentacyclo[9.6.1.15,8.02,8.014,18]nonadecan-13-one (PubChem CID 85414985) has the molecular formula C26H40O10 and a molecular weight of 512.60 g/mol. Its IUPAC name is 6-hydroxy-1,14-dimethyl-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-10,12-dioxapentacyclo[9.6.1.15,8.02,8.014,18]nonadecan-13-one.

Molecular Properties

Compound Name6-hydroxy-1,14-dimethyl-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-10,12-dioxapentacyclo[9.6.1.15,8.02,8.014,18]nonadecan-13-one
PubChem CID85414985
Molecular FormulaC26H40O10
Molecular Weight512.60 g/mol
Exact Mass512.26
IUPAC Name6-hydroxy-1,14-dimethyl-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-10,12-dioxapentacyclo[9.6.1.15,8.02,8.014,18]nonadecan-13-one
SMILESCC12CCCC3(C)C4CCC5CC4(COC(OC1=O)C23)CC5(O)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C26H40O10/c1-23-6-3-7-24(2)19(23)21(36-22(24)31)33-11-25-8-13(4-5-15(23)25)26(32,10-25)12-34-20-18(30)17(29)16(28)14(9-27)35-20/h13-21,27-30,32H,3-12H2,1-2H3
InChIKeyATWHGWYKSFRYBN-UHFFFAOYSA-N
XLogP0.07
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 50.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 6-hydroxy-1,14-dimethyl-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-10,12-dioxapentacyclo[9.6.1.15,8.02,8.014,18]nonadecan-13-one with MolForge

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Related Compounds

(1R,4R,9R,10S,13S,14S)-14-hydroxy-5,5,9-trimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 21155666
(1S,4S,7S,9S,10R,13R,14R)-7,14-dihydroxy-5,5,9-trimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 162966287
6,14-dihydroxy-5,5,9-trimethyl-14-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecan-7-one
CID 14733592
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1S,4S,5R,9S,10R,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 102023187
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9S,10R,13R,14S)-14-(acetyloxymethyl)-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 102501426
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (5S,9S,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 23786434
(2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1S,4S,5R,9S,10R,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 102023185
[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-3-methoxyoxan-2-yl]methyl acetate
CID 163075438
2-[[(1R,9S,14R)-3,14-dihydroxy-5,5,9,14-tetramethyl-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 146157867
(1S,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
CID 10345090
(1S,2R,3S,4S,5R,9S,10S,13S,14S)-2,3,13-trihydroxy-14-[hydroxy-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 101077783
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5R,6R,9S,10S,13R,14R,15R)-6,14,15-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]oxane-3,4,5-triol
CID 162935178

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1,14-dimethyl-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-10,12-dioxapentacyclo[9.6.1.15,8.02,8.014,18]nonadecan-13-one?
The IUPAC name of 6-hydroxy-1,14-dimethyl-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-10,12-dioxapentacyclo[9.6.1.15,8.02,8.014,18]nonadecan-13-one (CID 85414985) is 6-hydroxy-1,14-dimethyl-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-10,12-dioxapentacyclo[9.6.1.15,8.02,8.014,18]nonadecan-13-one.
What is the SMILES notation for 6-hydroxy-1,14-dimethyl-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-10,12-dioxapentacyclo[9.6.1.15,8.02,8.014,18]nonadecan-13-one?
The canonical SMILES for 6-hydroxy-1,14-dimethyl-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-10,12-dioxapentacyclo[9.6.1.15,8.02,8.014,18]nonadecan-13-one is CC12CCCC3(C)C4CCC5CC4(COC(OC1=O)C23)CC5(O)COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 6-hydroxy-1,14-dimethyl-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-10,12-dioxapentacyclo[9.6.1.15,8.02,8.014,18]nonadecan-13-one?
The InChIKey is ATWHGWYKSFRYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O10/c1-23-6-3-7-24(2)19(23)21(36-22(24)31)33-11-25-8-13(4-5-15(23)25)26(32,10-25)12-34-20-18(30)17(29)16(28)14(9-27)35-20/h13-21,27-30,32H,3-12H2,1-2H3.
What are the key properties of 6-hydroxy-1,14-dimethyl-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-10,12-dioxapentacyclo[9.6.1.15,8.02,8.014,18]nonadecan-13-one?
6-hydroxy-1,14-dimethyl-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-10,12-dioxapentacyclo[9.6.1.15,8.02,8.014,18]nonadecan-13-one has a molecular weight of 512.60 g/mol, XLogP of 0.07, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1,14-dimethyl-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-10,12-dioxapentacyclo[9.6.1.15,8.02,8.014,18]nonadecan-13-one is sourced from PubChem (CID 85414985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).