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

C26H42O9 — CID 14733592

IUPAC6,14-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
SMILESCC1(C)C(O)C(=O)CC2(C)C3CCC4CC3(CCC12)CC4(O)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C26H42O9/c1-23(2)16-6-7-25-8-13(4-5-17(25)24(16,3)9-14(28)21(23)32)26(33,11-25)12-34-22-20(31)19(30)18(29)15(10-27)35-22/h13,15-22,27,29-33H,4-12H2,1-3H3
InChIKeyNQUWRWHBVPQHBH-UHFFFAOYSA-N
MW498.61 g/mol
LogP0.12
Rot. Bonds4

About 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

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 (PubChem CID 14733592) has the molecular formula C26H42O9 and a molecular weight of 498.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,14-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
PubChem CID14733592
Molecular FormulaC26H42O9
Molecular Weight498.61 g/mol
Exact Mass498.28
IUPAC Name6,14-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
SMILESCC1(C)C(O)C(=O)CC2(C)C3CCC4CC3(CCC12)CC4(O)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C26H42O9/c1-23(2)16-6-7-25-8-13(4-5-17(25)24(16,3)9-14(28)21(23)32)26(33,11-25)12-34-22-20(31)19(30)18(29)15(10-27)35-22/h13,15-22,27,29-33H,4-12H2,1-3H3
InChIKeyNQUWRWHBVPQHBH-UHFFFAOYSA-N
XLogP0.12
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 50.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 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 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-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
[(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
2-hydroxy-7-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one
CID 14733580
[(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
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 75597451
(1R,4R,6S,9S,10S,13S,14R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,14-diol
CID 162957274
(1S,4S,6R,9S,10R,13R,14R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,14-diol
CID 26196128

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C(O)C(=O)CC2(C)C3CCC4CC3(CCC12)CC4(O)COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 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?
The InChIKey is NQUWRWHBVPQHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O9/c1-23(2)16-6-7-25-8-13(4-5-17(25)24(16,3)9-14(28)21(23)32)26(33,11-25)12-34-22-20(31)19(30)18(29)15(10-27)35-22/h13,15-22,27,29-33H,4-12H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 498.61 g/mol, XLogP of 0.12, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14733592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).