(3S,6R)-6-[(3R,4R,6S)-6-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol

C34H60O10 — CID 59042946

IUPAC(3S,6R)-6-[(3R,4R,6S)-6-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol
SMILESCCC1O[C@H](C)C(C)C(C)[C@@H]1O[C@H]1OC(C)[C@@H]2[C@@H](C1C)C2(C)O[C@@H]1OC(CO)[C@H](O[C@H]2OC(C)[C@@H](O)C(C)C2C)[C@H](O)C1C
InChIInChI=1S/C34H60O10/c1-12-23-29(16(4)14(2)20(8)38-23)42-32-18(6)25-26(21(9)39-32)34(25,11)44-33-19(7)28(37)30(24(13-35)41-33)43-31-17(5)15(3)27(36)22(10)40-31/h14-33,35-37H,12-13H2,1-11H3/t14?,15?,16?,17?,18?,19?,20-,21?,22?,23?,24?,25-,26-,27+,28-,29+,30+,31-,32-,33+,34?/m1/s1
InChIKeySKXHCZKLCDFYMX-HEFZGFJXSA-N
MW628.84 g/mol
LogP3.72
Rot. Bonds8

About (3S,6R)-6-[(3R,4R,6S)-6-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol

(3S,6R)-6-[(3R,4R,6S)-6-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol (PubChem CID 59042946) has the molecular formula C34H60O10 and a molecular weight of 628.84 g/mol. Its IUPAC name is (3S,6R)-6-[(3R,4R,6S)-6-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol.

Molecular Properties

Compound Name(3S,6R)-6-[(3R,4R,6S)-6-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol
PubChem CID59042946
Molecular FormulaC34H60O10
Molecular Weight628.84 g/mol
Exact Mass628.42
IUPAC Name(3S,6R)-6-[(3R,4R,6S)-6-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol
SMILESCCC1O[C@H](C)C(C)C(C)[C@@H]1O[C@H]1OC(C)[C@@H]2[C@@H](C1C)C2(C)O[C@@H]1OC(CO)[C@H](O[C@H]2OC(C)[C@@H](O)C(C)C2C)[C@H](O)C1C
InChIInChI=1S/C34H60O10/c1-12-23-29(16(4)14(2)20(8)38-23)42-32-18(6)25-26(21(9)39-32)34(25,11)44-33-19(7)28(37)30(24(13-35)41-33)43-31-17(5)15(3)27(36)22(10)40-31/h14-33,35-37H,12-13H2,1-11H3/t14?,15?,16?,17?,18?,19?,20-,21?,22?,23?,24?,25-,26-,27+,28-,29+,30+,31-,32-,33+,34?/m1/s1
InChIKeySKXHCZKLCDFYMX-HEFZGFJXSA-N
XLogP3.72
TPSA125.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.84
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3S,6R)-6-[(3R,4R,6S)-6-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol with MolForge

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Launch Full Analysis

Related Compounds

(2S,4R,5S)-2-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-6-(hydroxymethyl)-3-methyl-5-[(2S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-4-ol
CID 157473119
actinium;(2R,3S,6R)-2-ethyl-6-[(2R,3S,6R)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-6-[(3R,4R,6S)-6-[(2R,3S,6S)-6-[(2S,3S,6R)-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol
CID 59044812
(3S,4S,6S)-6-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol
CID 91414509
(2R,3S,6R)-2-ethyl-6-[(2R,3S,6R)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol
CID 59044769
(1S,4R,6S)-4-[(2S,3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-ol
CID 91573902
(2S,4R,5R)-6-ethyl-2-[(3S,6R)-2-ethyl-6-[(3S,6R)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-6-[(3R,4R,6S)-6-[(3S,6R)-2-ethyl-6-[(2S,3S,6R)-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-yl]oxy-4-hydroxy-5-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-hydroxy-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4-methyloxan-3-ol
CID 59044690
actinium;(2S,5S,6S)-2-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol
CID 59042947
actinium;(3S,4R)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-6-[(2S,3S,6R)-2-ethyl-6-[(2S,3S,6S)-2-ethyl-6-[(3S,4R,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol;(3S,4R,6R)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-6-[(2S,3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol;bis((2R,4R,5S)-2-[(3S,4R,6R)-6-[(2S,3S,6R)-2-ethyl-6-[(2S,3S,6S)-2-ethyl-6-[(3S,4R,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-[methyl(phosphanyl)boranyl]oxyoxane-3,4-diol)
CID 160960813
[(3S,4S,6R)-6-[(3S,4R,6R)-2-(hydroxymethyl)-6-[(3S,4R)-2-(hydroxymethyl)-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methanol
CID 157185741
2-ethyl-3-[6-ethyl-5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3,4-dimethyloxan-2-yl]oxy-4,5,6-trimethyloxane
CID 22974905
(2S,3S,6S)-2-ethyl-3-[(2R,5S,6S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[(3S,4R,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxane
CID 90909875
(2R,4R,5R)-2-[(3S,4S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-ethyloxane-3,4,5-triol
CID 174153569

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-[(3R,4R,6S)-6-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol?
The IUPAC name of (3S,6R)-6-[(3R,4R,6S)-6-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol (CID 59042946) is (3S,6R)-6-[(3R,4R,6S)-6-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol.
What is the SMILES notation for (3S,6R)-6-[(3R,4R,6S)-6-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol?
The canonical SMILES for (3S,6R)-6-[(3R,4R,6S)-6-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol is CCC1O[C@H](C)C(C)C(C)[C@@H]1O[C@H]1OC(C)[C@@H]2[C@@H](C1C)C2(C)O[C@@H]1OC(CO)[C@H](O[C@H]2OC(C)[C@@H](O)C(C)C2C)[C@H](O)C1C.
What is the InChIKey of (3S,6R)-6-[(3R,4R,6S)-6-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol?
The InChIKey is SKXHCZKLCDFYMX-HEFZGFJXSA-N. The full InChI is InChI=1S/C34H60O10/c1-12-23-29(16(4)14(2)20(8)38-23)42-32-18(6)25-26(21(9)39-32)34(25,11)44-33-19(7)28(37)30(24(13-35)41-33)43-31-17(5)15(3)27(36)22(10)40-31/h14-33,35-37H,12-13H2,1-11H3/t14?,15?,16?,17?,18?,19?,20-,21?,22?,23?,24?,25-,26-,27+,28-,29+,30+,31-,32-,33+,34?/m1/s1.
What are the key properties of (3S,6R)-6-[(3R,4R,6S)-6-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol?
(3S,6R)-6-[(3R,4R,6S)-6-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol has a molecular weight of 628.84 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-[(3R,4R,6S)-6-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol is sourced from PubChem (CID 59042946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).