[(2S,3R,4S,5S,6R)-4-acetyloxy-5-hydroxy-6-methyl-2-[(2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-3-yl] (2R)-2-methylbutanoate

C28H46O7 — CID 162943963

IUPAC[(2S,3R,4S,5S,6R)-4-acetyloxy-5-hydroxy-6-methyl-2-[(2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-3-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@H]1[C@H](O[C@](C)(CCC=C(C)C)[C@@H]2CC=C(C)CC2)O[C@H](C)[C@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H46O7/c1-9-19(5)26(31)34-25-24(33-21(7)29)23(30)20(6)32-27(25)35-28(8,16-10-11-17(2)3)22-14-12-18(4)13-15-22/h11-12,19-20,22-25,27,30H,9-10,13-16H2,1-8H3/t19-,20-,22-,23+,24+,25-,27+,28-/m1/s1
InChIKeyYHFXKXXRWVLNRZ-HUEFRVMCSA-N
MW494.67 g/mol
LogP5.25
Rot. Bonds10

About [(2S,3R,4S,5S,6R)-4-acetyloxy-5-hydroxy-6-methyl-2-[(2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-3-yl] (2R)-2-methylbutanoate

[(2S,3R,4S,5S,6R)-4-acetyloxy-5-hydroxy-6-methyl-2-[(2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-3-yl] (2R)-2-methylbutanoate (PubChem CID 162943963) has the molecular formula C28H46O7 and a molecular weight of 494.67 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-4-acetyloxy-5-hydroxy-6-methyl-2-[(2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-3-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-4-acetyloxy-5-hydroxy-6-methyl-2-[(2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-3-yl] (2R)-2-methylbutanoate
PubChem CID162943963
Molecular FormulaC28H46O7
Molecular Weight494.67 g/mol
Exact Mass494.32
IUPAC Name[(2S,3R,4S,5S,6R)-4-acetyloxy-5-hydroxy-6-methyl-2-[(2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-3-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@H]1[C@H](O[C@](C)(CCC=C(C)C)[C@@H]2CC=C(C)CC2)O[C@H](C)[C@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H46O7/c1-9-19(5)26(31)34-25-24(33-21(7)29)23(30)20(6)32-27(25)35-28(8,16-10-11-17(2)3)22-14-12-18(4)13-15-22/h11-12,19-20,22-25,27,30H,9-10,13-16H2,1-8H3/t19-,20-,22-,23+,24+,25-,27+,28-/m1/s1
InChIKeyYHFXKXXRWVLNRZ-HUEFRVMCSA-N
XLogP5.25
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.67
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5S,6R)-4-acetyloxy-5-hydroxy-6-methyl-2-[(2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-3-yl] (2R)-2-methylbutanoate 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

Ncgc00380684-01_C16H28O7_
CID 56776223
Lemnaloside B
CID 16737815
(2R,3R,4S,5R,6S)-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol
CID 57384017
Terpineol-O-glucopyranoside
CID 170151
alpha,alpha'-Trehalose 6-mycolate
CID 44176383
Blumel C glucoside
CID 14135394
2-(4-methyl-3-cyclohexen-1-yl)-2-propanyl-6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
CID 14682777
4-(3-(beta-D-Glucopyranosyloxy)butyl)-3,5,5-trimethyl-2-cyclohexen-1-one
CID 45359543
(2S,3R,4S,5S,6R)-2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 90671008
Venuloside A
CID 122180069
Lemnaloside A
CID 16737221
[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbut-2-enoate
CID 57380393

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-4-acetyloxy-5-hydroxy-6-methyl-2-[(2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-3-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-4-acetyloxy-5-hydroxy-6-methyl-2-[(2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-3-yl] (2R)-2-methylbutanoate (CID 162943963) is [(2S,3R,4S,5S,6R)-4-acetyloxy-5-hydroxy-6-methyl-2-[(2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-3-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-4-acetyloxy-5-hydroxy-6-methyl-2-[(2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-3-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-4-acetyloxy-5-hydroxy-6-methyl-2-[(2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-3-yl] (2R)-2-methylbutanoate is CC[C@@H](C)C(=O)O[C@H]1[C@H](O[C@](C)(CCC=C(C)C)[C@@H]2CC=C(C)CC2)O[C@H](C)[C@H](O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-4-acetyloxy-5-hydroxy-6-methyl-2-[(2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-3-yl] (2R)-2-methylbutanoate?
The InChIKey is YHFXKXXRWVLNRZ-HUEFRVMCSA-N. The full InChI is InChI=1S/C28H46O7/c1-9-19(5)26(31)34-25-24(33-21(7)29)23(30)20(6)32-27(25)35-28(8,16-10-11-17(2)3)22-14-12-18(4)13-15-22/h11-12,19-20,22-25,27,30H,9-10,13-16H2,1-8H3/t19-,20-,22-,23+,24+,25-,27+,28-/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-4-acetyloxy-5-hydroxy-6-methyl-2-[(2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-3-yl] (2R)-2-methylbutanoate?
[(2S,3R,4S,5S,6R)-4-acetyloxy-5-hydroxy-6-methyl-2-[(2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-3-yl] (2R)-2-methylbutanoate has a molecular weight of 494.67 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-4-acetyloxy-5-hydroxy-6-methyl-2-[(2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-3-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 162943963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).