1-[(3R,5S)-3-[(2S,4R,5S)-5-[(2R,4R,5S)-6-acetyl-5-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone

C37H64O9 — CID 173382269

IUPAC1-[(3R,5S)-3-[(2S,4R,5S)-5-[(2R,4R,5S)-6-acetyl-5-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone
SMILESCCC1O[C@H](O[C@@H]2C(C(C)=O)O[C@@H](O[C@@H]3C(CC)O[C@@H](O[C@H]4C(C(C)=O)OC(C)[C@@H](C)C4C)C[C@H]3C)C(C)[C@H]2C)C(C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C37H64O9/c1-14-28-20(6)18(4)23(9)36(42-28)45-33-22(8)24(10)37(46-35(33)26(12)39)44-31-17(3)16-30(41-29(31)15-2)43-32-21(7)19(5)27(13)40-34(32)25(11)38/h17-24,27-37H,14-16H2,1-13H3/t17-,18+,19+,20+,21?,22-,23?,24?,27?,28?,29?,30+,31+,32-,33+,34?,35?,36-,37-/m1/s1
InChIKeyAWYMMHCJLXBENM-CVUKRXASSA-N
MW652.91 g/mol
LogP6.58
Rot. Bonds10

About 1-[(3R,5S)-3-[(2S,4R,5S)-5-[(2R,4R,5S)-6-acetyl-5-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone

1-[(3R,5S)-3-[(2S,4R,5S)-5-[(2R,4R,5S)-6-acetyl-5-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone (PubChem CID 173382269) has the molecular formula C37H64O9 and a molecular weight of 652.91 g/mol. Its IUPAC name is 1-[(3R,5S)-3-[(2S,4R,5S)-5-[(2R,4R,5S)-6-acetyl-5-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,5S)-3-[(2S,4R,5S)-5-[(2R,4R,5S)-6-acetyl-5-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone
PubChem CID173382269
Molecular FormulaC37H64O9
Molecular Weight652.91 g/mol
Exact Mass652.46
IUPAC Name1-[(3R,5S)-3-[(2S,4R,5S)-5-[(2R,4R,5S)-6-acetyl-5-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone
SMILESCCC1O[C@H](O[C@@H]2C(C(C)=O)O[C@@H](O[C@@H]3C(CC)O[C@@H](O[C@H]4C(C(C)=O)OC(C)[C@@H](C)C4C)C[C@H]3C)C(C)[C@H]2C)C(C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C37H64O9/c1-14-28-20(6)18(4)23(9)36(42-28)45-33-22(8)24(10)37(46-35(33)26(12)39)44-31-17(3)16-30(41-29(31)15-2)43-32-21(7)19(5)27(13)40-34(32)25(11)38/h17-24,27-37H,14-16H2,1-13H3/t17-,18+,19+,20+,21?,22-,23?,24?,27?,28?,29?,30+,31+,32-,33+,34?,35?,36-,37-/m1/s1
InChIKeyAWYMMHCJLXBENM-CVUKRXASSA-N
XLogP6.58
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.91
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[(3R,5S)-3-[(2S,4R,5S)-5-[(2R,4R,5S)-6-acetyl-5-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R,4S)-3-[(2S,4R,5S)-5-[(2R,4R,5S)-6-acetyl-5-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone
CID 173486805
1-[(3S,4R)-3-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone
CID 70990683
1-[(3R,5S,6R)-3-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[(3S,4R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-2-yl]ethanone
CID 162174979
CID 160658563
CID 160658563
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
(3R,4S,6R)-2-ethyl-4-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[(4S,5S)-6-ethyl-2,4,5-trimethyloxan-3-yl]oxy-3,5-dimethyloxane
CID 158555305
(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
(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
[(3S,4R,6S)-3-[(2S,4R,5S)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate
CID 58498448
N-[(2R,4R,5S)-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-[(2S,4S,5R)-2-[(3S,4R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(methoxymethyl)-3,5-dimethyloxan-4-yl]oxy-4-methyloxan-3-yl]acetamide
CID 90352132
(3S,4R,6S)-2-ethyl-3-[(2R,4R,5S)-6-[[(4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methoxy-3,4-dimethyloxan-2-yl]oxy-4,5,6-trimethyloxane
CID 71047600

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3-[(2S,4R,5S)-5-[(2R,4R,5S)-6-acetyl-5-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone?
The IUPAC name of 1-[(3R,5S)-3-[(2S,4R,5S)-5-[(2R,4R,5S)-6-acetyl-5-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone (CID 173382269) is 1-[(3R,5S)-3-[(2S,4R,5S)-5-[(2R,4R,5S)-6-acetyl-5-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone.
What is the SMILES notation for 1-[(3R,5S)-3-[(2S,4R,5S)-5-[(2R,4R,5S)-6-acetyl-5-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone?
The canonical SMILES for 1-[(3R,5S)-3-[(2S,4R,5S)-5-[(2R,4R,5S)-6-acetyl-5-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone is CCC1O[C@H](O[C@@H]2C(C(C)=O)O[C@@H](O[C@@H]3C(CC)O[C@@H](O[C@H]4C(C(C)=O)OC(C)[C@@H](C)C4C)C[C@H]3C)C(C)[C@H]2C)C(C)[C@@H](C)[C@@H]1C.
What is the InChIKey of 1-[(3R,5S)-3-[(2S,4R,5S)-5-[(2R,4R,5S)-6-acetyl-5-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone?
The InChIKey is AWYMMHCJLXBENM-CVUKRXASSA-N. The full InChI is InChI=1S/C37H64O9/c1-14-28-20(6)18(4)23(9)36(42-28)45-33-22(8)24(10)37(46-35(33)26(12)39)44-31-17(3)16-30(41-29(31)15-2)43-32-21(7)19(5)27(13)40-34(32)25(11)38/h17-24,27-37H,14-16H2,1-13H3/t17-,18+,19+,20+,21?,22-,23?,24?,27?,28?,29?,30+,31+,32-,33+,34?,35?,36-,37-/m1/s1.
What are the key properties of 1-[(3R,5S)-3-[(2S,4R,5S)-5-[(2R,4R,5S)-6-acetyl-5-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone?
1-[(3R,5S)-3-[(2S,4R,5S)-5-[(2R,4R,5S)-6-acetyl-5-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone has a molecular weight of 652.91 g/mol, XLogP of 6.58, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3-[(2S,4R,5S)-5-[(2R,4R,5S)-6-acetyl-5-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone is sourced from PubChem (CID 173382269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).