[(1S,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R)-5-benzoyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate

C48H56O6 — CID 88818406

IUPAC[(1S,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R)-5-benzoyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate
SMILESC=C1/C(=C\C=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCC(OC(=O)c2ccccc2)C(C)C)C[C@H](OC(=O)c2ccccc2)C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C48H56O6/c1-32(2)43(53-46(50)37-18-11-7-12-19-37)28-23-33(3)41-26-27-42-35(22-15-29-48(41,42)5)24-25-39-30-40(52-45(49)36-16-9-6-10-17-36)31-44(34(39)4)54-47(51)38-20-13-8-14-21-38/h6-14,16-21,24-25,32-33,40-44H,4,15,22-23,26-31H2,1-3,5H3/b35-24?,39-25-/t33-,40+,41-,42?,43?,44-,48-/m1/s1
InChIKeyAAIPYONGBLEECN-WWLPKILCSA-N
MW728.97 g/mol
LogP11.15
Rot. Bonds12

About [(1S,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R)-5-benzoyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate

[(1S,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R)-5-benzoyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate (PubChem CID 88818406) has the molecular formula C48H56O6 and a molecular weight of 728.97 g/mol. Its IUPAC name is [(1S,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R)-5-benzoyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate.

Molecular Properties

Compound Name[(1S,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R)-5-benzoyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate
PubChem CID88818406
Molecular FormulaC48H56O6
Molecular Weight728.97 g/mol
Exact Mass728.41
IUPAC Name[(1S,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R)-5-benzoyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate
SMILESC=C1/C(=C\C=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCC(OC(=O)c2ccccc2)C(C)C)C[C@H](OC(=O)c2ccccc2)C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C48H56O6/c1-32(2)43(53-46(50)37-18-11-7-12-19-37)28-23-33(3)41-26-27-42-35(22-15-29-48(41,42)5)24-25-39-30-40(52-45(49)36-16-9-6-10-17-36)31-44(34(39)4)54-47(51)38-20-13-8-14-21-38/h6-14,16-21,24-25,32-33,40-44H,4,15,22-23,26-31H2,1-3,5H3/b35-24?,39-25-/t33-,40+,41-,42?,43?,44-,48-/m1/s1
InChIKeyAAIPYONGBLEECN-WWLPKILCSA-N
XLogP11.15
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.97
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1S,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R)-5-benzoyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate with MolForge

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Related Compounds

[(1R,3Z,5S)-3-[2-[(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate
CID 178184206
[(1R,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R,5R)-5-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate
CID 88691167
[(1R,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R)-5-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate
CID 88818657
[(1S)-3-[2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] benzoate
CID 54152968
[(1R,5S)-3-[2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate
CID 56639409
[(1R,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R,5S)-5-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate
CID 88686635
[(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate
CID 88785323
[(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-acetyloxy-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate
CID 88738738
[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(5-propyl-1H-imidazol-2-yl)cyclopropyl]pentyl] benzoate
CID 90701075
[(1R,3Z,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate
CID 88796234
[(1S,5S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate
CID 90943607
[(1R,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R,5R)-5-acetyloxy-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate
CID 88786523

Frequently Asked Questions

What is the IUPAC name of [(1S,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R)-5-benzoyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate?
The IUPAC name of [(1S,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R)-5-benzoyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate (CID 88818406) is [(1S,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R)-5-benzoyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate.
What is the SMILES notation for [(1S,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R)-5-benzoyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate?
The canonical SMILES for [(1S,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R)-5-benzoyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate is C=C1/C(=C\C=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCC(OC(=O)c2ccccc2)C(C)C)C[C@H](OC(=O)c2ccccc2)C[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1S,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R)-5-benzoyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate?
The InChIKey is AAIPYONGBLEECN-WWLPKILCSA-N. The full InChI is InChI=1S/C48H56O6/c1-32(2)43(53-46(50)37-18-11-7-12-19-37)28-23-33(3)41-26-27-42-35(22-15-29-48(41,42)5)24-25-39-30-40(52-45(49)36-16-9-6-10-17-36)31-44(34(39)4)54-47(51)38-20-13-8-14-21-38/h6-14,16-21,24-25,32-33,40-44H,4,15,22-23,26-31H2,1-3,5H3/b35-24?,39-25-/t33-,40+,41-,42?,43?,44-,48-/m1/s1.
What are the key properties of [(1S,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R)-5-benzoyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate?
[(1S,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R)-5-benzoyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate has a molecular weight of 728.97 g/mol, XLogP of 11.15, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R)-5-benzoyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate is sourced from PubChem (CID 88818406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).