[(3E,5S,7E)-10-[(1R,3R,6R)-6-acetyloxy-2,2,6-trimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3,8-dimethyl-1-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dien-5-yl] acetate

C40H64O11 — CID 162986038

IUPAC[(3E,5S,7E)-10-[(1R,3R,6R)-6-acetyloxy-2,2,6-trimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3,8-dimethyl-1-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dien-5-yl] acetate
SMILESCC(=O)O[C@H](/C=C(\C)CC[C@@H]1C(C)=CCC(=O)C1(C)C)C/C=C(\C)CC[C@@H]1C(C)(C)[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@]1(C)OC(C)=O
InChIInChI=1S/C40H64O11/c1-23(11-15-28(48-26(4)42)21-24(2)12-16-29-25(3)14-18-32(44)38(29,6)7)13-17-31-39(8,9)33(19-20-40(31,10)51-27(5)43)50-37-36(47)35(46)34(45)30(22-41)49-37/h11,14,21,28-31,33-37,41,45-47H,12-13,15-20,22H2,1-10H3/b23-11+,24-21+/t28-,29+,30-,31+,33+,34-,35+,36-,37+,40+/m0/s1
InChIKeyGETZIADPSODOQV-TURVNYSHSA-N
MW720.94 g/mol
LogP5.27
Rot. Bonds14

About [(3E,5S,7E)-10-[(1R,3R,6R)-6-acetyloxy-2,2,6-trimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3,8-dimethyl-1-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dien-5-yl] acetate

[(3E,5S,7E)-10-[(1R,3R,6R)-6-acetyloxy-2,2,6-trimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3,8-dimethyl-1-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dien-5-yl] acetate (PubChem CID 162986038) has the molecular formula C40H64O11 and a molecular weight of 720.94 g/mol. Its IUPAC name is [(3E,5S,7E)-10-[(1R,3R,6R)-6-acetyloxy-2,2,6-trimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3,8-dimethyl-1-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dien-5-yl] acetate.

Molecular Properties

Compound Name[(3E,5S,7E)-10-[(1R,3R,6R)-6-acetyloxy-2,2,6-trimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3,8-dimethyl-1-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dien-5-yl] acetate
PubChem CID162986038
Molecular FormulaC40H64O11
Molecular Weight720.94 g/mol
Exact Mass720.44
IUPAC Name[(3E,5S,7E)-10-[(1R,3R,6R)-6-acetyloxy-2,2,6-trimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3,8-dimethyl-1-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dien-5-yl] acetate
SMILESCC(=O)O[C@H](/C=C(\C)CC[C@@H]1C(C)=CCC(=O)C1(C)C)C/C=C(\C)CC[C@@H]1C(C)(C)[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@]1(C)OC(C)=O
InChIInChI=1S/C40H64O11/c1-23(11-15-28(48-26(4)42)21-24(2)12-16-29-25(3)14-18-32(44)38(29,6)7)13-17-31-39(8,9)33(19-20-40(31,10)51-27(5)43)50-37-36(47)35(46)34(45)30(22-41)49-37/h11,14,21,28-31,33-37,41,45-47H,12-13,15-20,22H2,1-10H3/b23-11+,24-21+/t28-,29+,30-,31+,33+,34-,35+,36-,37+,40+/m0/s1
InChIKeyGETZIADPSODOQV-TURVNYSHSA-N
XLogP5.27
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.94
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(3E,5S,7E)-10-[(1R,3R,6R)-6-acetyloxy-2,2,6-trimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3,8-dimethyl-1-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dien-5-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2R,3R,4S,5R,6R)-2-[(1R,3R,4R)-4-acetyloxy-3-[(3E,7E)-6,9-diacetyloxy-3,8-dimethyl-10-(2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl)deca-3,7-dienyl]-2,2,4-trimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 163072427
[5-hydroxy-4,7-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate
CID 162843141
[(1S,4aR,7S,7aS)-4-formyl-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate
CID 163001462
(2E,6E,10E,14E)-12-hydroxy-17-[(1S,3S,6S)-6-hydroxy-2,2,6-trimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal
CID 46938944
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-(5-hydroxy-3-methylpent-3-enyl)-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate
CID 78088311
[7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate
CID 75148164
(1S,5S,8R,9R)-4,4,8-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[3.3.3.01,5]undec-2-ene-2-carbaldehyde
CID 38349587
2-[[6-hydroxy-5-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162955840
(2R,3S,4S,5S,6R)-2-[[(2R,4S,4aS,7S,8aR)-7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 95224913
[(6E,10S,11S,14S,15R,18E)-10,15-dihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-2,6,18,22-tetraen-11-yl] acetate
CID 162905958
[(1S,4aR,5S,7S,7aS)-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate
CID 14355414
(2R,3R,4S,5S,6R)-2-[(E)-5-[(1S,4S,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10390618

Frequently Asked Questions

What is the IUPAC name of [(3E,5S,7E)-10-[(1R,3R,6R)-6-acetyloxy-2,2,6-trimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3,8-dimethyl-1-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dien-5-yl] acetate?
The IUPAC name of [(3E,5S,7E)-10-[(1R,3R,6R)-6-acetyloxy-2,2,6-trimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3,8-dimethyl-1-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dien-5-yl] acetate (CID 162986038) is [(3E,5S,7E)-10-[(1R,3R,6R)-6-acetyloxy-2,2,6-trimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3,8-dimethyl-1-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dien-5-yl] acetate.
What is the SMILES notation for [(3E,5S,7E)-10-[(1R,3R,6R)-6-acetyloxy-2,2,6-trimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3,8-dimethyl-1-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dien-5-yl] acetate?
The canonical SMILES for [(3E,5S,7E)-10-[(1R,3R,6R)-6-acetyloxy-2,2,6-trimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3,8-dimethyl-1-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dien-5-yl] acetate is CC(=O)O[C@H](/C=C(\C)CC[C@@H]1C(C)=CCC(=O)C1(C)C)C/C=C(\C)CC[C@@H]1C(C)(C)[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@]1(C)OC(C)=O.
What is the InChIKey of [(3E,5S,7E)-10-[(1R,3R,6R)-6-acetyloxy-2,2,6-trimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3,8-dimethyl-1-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dien-5-yl] acetate?
The InChIKey is GETZIADPSODOQV-TURVNYSHSA-N. The full InChI is InChI=1S/C40H64O11/c1-23(11-15-28(48-26(4)42)21-24(2)12-16-29-25(3)14-18-32(44)38(29,6)7)13-17-31-39(8,9)33(19-20-40(31,10)51-27(5)43)50-37-36(47)35(46)34(45)30(22-41)49-37/h11,14,21,28-31,33-37,41,45-47H,12-13,15-20,22H2,1-10H3/b23-11+,24-21+/t28-,29+,30-,31+,33+,34-,35+,36-,37+,40+/m0/s1.
What are the key properties of [(3E,5S,7E)-10-[(1R,3R,6R)-6-acetyloxy-2,2,6-trimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3,8-dimethyl-1-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dien-5-yl] acetate?
[(3E,5S,7E)-10-[(1R,3R,6R)-6-acetyloxy-2,2,6-trimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3,8-dimethyl-1-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dien-5-yl] acetate has a molecular weight of 720.94 g/mol, XLogP of 5.27, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5S,7E)-10-[(1R,3R,6R)-6-acetyloxy-2,2,6-trimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3,8-dimethyl-1-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dien-5-yl] acetate is sourced from PubChem (CID 162986038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).