(1R,2S,3R,4R,6R,8R,10R,13R,14S,17S,19R)-6-[(1R)-1,2-dihydroxy-2-methylpropyl]-2,8,10,13,14,18,18-heptamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-3,4,17-triol

C31H54O6 — CID 24954977

IUPAC(1R,2S,3R,4R,6R,8R,10R,13R,14S,17S,19R)-6-[(1R)-1,2-dihydroxy-2-methylpropyl]-2,8,10,13,14,18,18-heptamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-3,4,17-triol
SMILESCC1C[C@H]([C@@H](O)C(C)(C)O)O[C@]2(O)C1[C@@]1(C)CC[C@]3(C)[C@@H](CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]43C)[C@]1(C)[C@H]2O
InChIInChI=1S/C31H54O6/c1-17-16-18(23(33)26(4,5)35)37-31(36)22(17)29(8)15-14-28(7)20(30(29,9)24(31)34)11-10-19-25(2,3)21(32)12-13-27(19,28)6/h17-24,32-36H,10-16H2,1-9H3/t17?,18-,19+,20-,21+,22?,23-,24-,27+,28-,29-,30-,31-/m1/s1
InChIKeyYBMAWXJKMMTQPZ-NSZHQRJNSA-N
MW522.77 g/mol
LogP4.25
Rot. Bonds2

About (1R,2S,3R,4R,6R,8R,10R,13R,14S,17S,19R)-6-[(1R)-1,2-dihydroxy-2-methylpropyl]-2,8,10,13,14,18,18-heptamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-3,4,17-triol

(1R,2S,3R,4R,6R,8R,10R,13R,14S,17S,19R)-6-[(1R)-1,2-dihydroxy-2-methylpropyl]-2,8,10,13,14,18,18-heptamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-3,4,17-triol (PubChem CID 24954977) has the molecular formula C31H54O6 and a molecular weight of 522.77 g/mol. Its IUPAC name is (1R,2S,3R,4R,6R,8R,10R,13R,14S,17S,19R)-6-[(1R)-1,2-dihydroxy-2-methylpropyl]-2,8,10,13,14,18,18-heptamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-3,4,17-triol.

Molecular Properties

Compound Name(1R,2S,3R,4R,6R,8R,10R,13R,14S,17S,19R)-6-[(1R)-1,2-dihydroxy-2-methylpropyl]-2,8,10,13,14,18,18-heptamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-3,4,17-triol
PubChem CID24954977
Molecular FormulaC31H54O6
Molecular Weight522.77 g/mol
Exact Mass522.39
IUPAC Name(1R,2S,3R,4R,6R,8R,10R,13R,14S,17S,19R)-6-[(1R)-1,2-dihydroxy-2-methylpropyl]-2,8,10,13,14,18,18-heptamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-3,4,17-triol
SMILESCC1C[C@H]([C@@H](O)C(C)(C)O)O[C@]2(O)C1[C@@]1(C)CC[C@]3(C)[C@@H](CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]43C)[C@]1(C)[C@H]2O
InChIInChI=1S/C31H54O6/c1-17-16-18(23(33)26(4,5)35)37-31(36)22(17)29(8)15-14-28(7)20(30(29,9)24(31)34)11-10-19-25(2,3)21(32)12-13-27(19,28)6/h17-24,32-36H,10-16H2,1-9H3/t17?,18-,19+,20-,21+,22?,23-,24-,27+,28-,29-,30-,31-/m1/s1
InChIKeyYBMAWXJKMMTQPZ-NSZHQRJNSA-N
XLogP4.25
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.77
LogP ≤ 54.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (1R,2S,3R,4R,6R,8R,10R,13R,14S,17S,19R)-6-[(1R)-1,2-dihydroxy-2-methylpropyl]-2,8,10,13,14,18,18-heptamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-3,4,17-triol with MolForge

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Related Compounds

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CID 58901560
[(1S)-1-[(1S,4R,5R,6R,8R,11R,12S,18S,21R)-10,18-dihydroxy-4,6,12,17,17-pentamethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 10349862
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CID 91014733
[(1S)-2-hydroxy-2-methyl-1-[(1R,4R,5R,6R,8R,10R,11R,12R,16R,18S,21R)-10,11,18-trihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]propyl] acetate
CID 100936498
(1S,2R,3S,4R,7R,9S,12R,13R,14S,17R,19R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,13,17,19-hexamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol
CID 163809471
(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-methylsulfonylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
CID 58469977
(2S,3R,4S,5R)-2-[[(1R,4R,5R,6R,10R,11R,12R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-18-yl]oxy]oxane-3,4,5-triol
CID 171336765
(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S)-8-(1-hydroxy-2,2-dimethylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
CID 58468728
(4R,5S,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-hydroxy-2,2-dimethylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
CID 59361383
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CID 58469863
[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(2S)-3,3-dimethyloxiran-2-yl]-10,11,18-trihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl] acetate
CID 163010825
3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol
CID 162855051

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,6R,8R,10R,13R,14S,17S,19R)-6-[(1R)-1,2-dihydroxy-2-methylpropyl]-2,8,10,13,14,18,18-heptamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-3,4,17-triol?
The IUPAC name of (1R,2S,3R,4R,6R,8R,10R,13R,14S,17S,19R)-6-[(1R)-1,2-dihydroxy-2-methylpropyl]-2,8,10,13,14,18,18-heptamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-3,4,17-triol (CID 24954977) is (1R,2S,3R,4R,6R,8R,10R,13R,14S,17S,19R)-6-[(1R)-1,2-dihydroxy-2-methylpropyl]-2,8,10,13,14,18,18-heptamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-3,4,17-triol.
What is the SMILES notation for (1R,2S,3R,4R,6R,8R,10R,13R,14S,17S,19R)-6-[(1R)-1,2-dihydroxy-2-methylpropyl]-2,8,10,13,14,18,18-heptamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-3,4,17-triol?
The canonical SMILES for (1R,2S,3R,4R,6R,8R,10R,13R,14S,17S,19R)-6-[(1R)-1,2-dihydroxy-2-methylpropyl]-2,8,10,13,14,18,18-heptamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-3,4,17-triol is CC1C[C@H]([C@@H](O)C(C)(C)O)O[C@]2(O)C1[C@@]1(C)CC[C@]3(C)[C@@H](CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]43C)[C@]1(C)[C@H]2O.
What is the InChIKey of (1R,2S,3R,4R,6R,8R,10R,13R,14S,17S,19R)-6-[(1R)-1,2-dihydroxy-2-methylpropyl]-2,8,10,13,14,18,18-heptamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-3,4,17-triol?
The InChIKey is YBMAWXJKMMTQPZ-NSZHQRJNSA-N. The full InChI is InChI=1S/C31H54O6/c1-17-16-18(23(33)26(4,5)35)37-31(36)22(17)29(8)15-14-28(7)20(30(29,9)24(31)34)11-10-19-25(2,3)21(32)12-13-27(19,28)6/h17-24,32-36H,10-16H2,1-9H3/t17?,18-,19+,20-,21+,22?,23-,24-,27+,28-,29-,30-,31-/m1/s1.
What are the key properties of (1R,2S,3R,4R,6R,8R,10R,13R,14S,17S,19R)-6-[(1R)-1,2-dihydroxy-2-methylpropyl]-2,8,10,13,14,18,18-heptamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-3,4,17-triol?
(1R,2S,3R,4R,6R,8R,10R,13R,14S,17S,19R)-6-[(1R)-1,2-dihydroxy-2-methylpropyl]-2,8,10,13,14,18,18-heptamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-3,4,17-triol has a molecular weight of 522.77 g/mol, XLogP of 4.25, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,6R,8R,10R,13R,14S,17S,19R)-6-[(1R)-1,2-dihydroxy-2-methylpropyl]-2,8,10,13,14,18,18-heptamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-3,4,17-triol is sourced from PubChem (CID 24954977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).