(7S,8R,9R)-7-hydroxy-9-[(S)-hydroxy-[(2R,4R,5S,7S,8R,12S)-7-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde

C40H60O6 — CID 162962811

IUPAC(7S,8R,9R)-7-hydroxy-9-[(S)-hydroxy-[(2R,4R,5S,7S,8R,12S)-7-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde
SMILESCC(C)=CCC[C@H](C)[C@@H]1C2=C([C@@H]3C[C@@H]3[C@@H](C)C[C@@H]1O)[C@@H]([C@@H](O)[C@H]1C(C=O)=CCC=C(C)C[C@H](O)[C@@H]1[C@@H](C)CCC=C(C)C)OC2=O
InChIInChI=1S/C40H60O6/c1-22(2)12-9-15-25(6)33-31(42)18-24(5)14-11-17-28(21-41)35(33)38(44)39-36-30-20-29(30)27(8)19-32(43)34(37(36)40(45)46-39)26(7)16-10-13-23(3)4/h12-14,17,21,25-27,29-35,38-39,42-44H,9-11,15-16,18-20H2,1-8H3/t25-,26-,27-,29+,30+,31-,32-,33-,34-,35-,38-,39-/m0/s1
InChIKeyIEWUYJSHCSXBOC-KUTRDNCNSA-N
MW636.91 g/mol
LogP7.45
Rot. Bonds11

About (7S,8R,9R)-7-hydroxy-9-[(S)-hydroxy-[(2R,4R,5S,7S,8R,12S)-7-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde

(7S,8R,9R)-7-hydroxy-9-[(S)-hydroxy-[(2R,4R,5S,7S,8R,12S)-7-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde (PubChem CID 162962811) has the molecular formula C40H60O6 and a molecular weight of 636.91 g/mol. Its IUPAC name is (7S,8R,9R)-7-hydroxy-9-[(S)-hydroxy-[(2R,4R,5S,7S,8R,12S)-7-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name(7S,8R,9R)-7-hydroxy-9-[(S)-hydroxy-[(2R,4R,5S,7S,8R,12S)-7-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde
PubChem CID162962811
Molecular FormulaC40H60O6
Molecular Weight636.91 g/mol
Exact Mass636.44
IUPAC Name(7S,8R,9R)-7-hydroxy-9-[(S)-hydroxy-[(2R,4R,5S,7S,8R,12S)-7-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde
SMILESCC(C)=CCC[C@H](C)[C@@H]1C2=C([C@@H]3C[C@@H]3[C@@H](C)C[C@@H]1O)[C@@H]([C@@H](O)[C@H]1C(C=O)=CCC=C(C)C[C@H](O)[C@@H]1[C@@H](C)CCC=C(C)C)OC2=O
InChIInChI=1S/C40H60O6/c1-22(2)12-9-15-25(6)33-31(42)18-24(5)14-11-17-28(21-41)35(33)38(44)39-36-30-20-29(30)27(8)19-32(43)34(37(36)40(45)46-39)26(7)16-10-13-23(3)4/h12-14,17,21,25-27,29-35,38-39,42-44H,9-11,15-16,18-20H2,1-8H3/t25-,26-,27-,29+,30+,31-,32-,33-,34-,35-,38-,39-/m0/s1
InChIKeyIEWUYJSHCSXBOC-KUTRDNCNSA-N
XLogP7.45
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.91
LogP ≤ 57.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7S,8R,9R)-7-hydroxy-9-[(S)-hydroxy-[(2R,4R,5S,7S,8R,12S)-7-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde with MolForge

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Related Compounds

(2R,4R,5S,7S,8R,10S)-7,10-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-one
CID 162903549
(2S,4S,5R,7R,8S)-7-hydroxy-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-10-one
CID 163133483
7-hydroxy-5-methyl-8-(6-methylhept-5-en-2-yl)-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-10-one
CID 163133482
[(2S,4S,5R,7R,8S,10S)-10-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate
CID 162948748
[(1R,2E,5E,8R)-2-formyl-6-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate
CID 163020767
[(6E,9R,10S,10aS)-7-methyl-10-(6-methylhept-5-en-2-yl)-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-9-yl] acetate
CID 163013310
[(2S,4S,5R,7R,8S,10R,12S)-10,12-dihydroxy-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate
CID 162962289
[(2S,4R,5S,7R,8S)-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate
CID 162943642
(1E,4E,8R)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde
CID 163028991
(5E,8R,11S)-6-methyl-11-(6-methylhept-5-en-2-yl)-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione
CID 22832512
(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-(6-methylhept-5-en-2-yl)-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde
CID 10447671
(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde
CID 162976609

Frequently Asked Questions

What is the IUPAC name of (7S,8R,9R)-7-hydroxy-9-[(S)-hydroxy-[(2R,4R,5S,7S,8R,12S)-7-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde?
The IUPAC name of (7S,8R,9R)-7-hydroxy-9-[(S)-hydroxy-[(2R,4R,5S,7S,8R,12S)-7-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde (CID 162962811) is (7S,8R,9R)-7-hydroxy-9-[(S)-hydroxy-[(2R,4R,5S,7S,8R,12S)-7-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde.
What is the SMILES notation for (7S,8R,9R)-7-hydroxy-9-[(S)-hydroxy-[(2R,4R,5S,7S,8R,12S)-7-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde?
The canonical SMILES for (7S,8R,9R)-7-hydroxy-9-[(S)-hydroxy-[(2R,4R,5S,7S,8R,12S)-7-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde is CC(C)=CCC[C@H](C)[C@@H]1C2=C([C@@H]3C[C@@H]3[C@@H](C)C[C@@H]1O)[C@@H]([C@@H](O)[C@H]1C(C=O)=CCC=C(C)C[C@H](O)[C@@H]1[C@@H](C)CCC=C(C)C)OC2=O.
What is the InChIKey of (7S,8R,9R)-7-hydroxy-9-[(S)-hydroxy-[(2R,4R,5S,7S,8R,12S)-7-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde?
The InChIKey is IEWUYJSHCSXBOC-KUTRDNCNSA-N. The full InChI is InChI=1S/C40H60O6/c1-22(2)12-9-15-25(6)33-31(42)18-24(5)14-11-17-28(21-41)35(33)38(44)39-36-30-20-29(30)27(8)19-32(43)34(37(36)40(45)46-39)26(7)16-10-13-23(3)4/h12-14,17,21,25-27,29-35,38-39,42-44H,9-11,15-16,18-20H2,1-8H3/t25-,26-,27-,29+,30+,31-,32-,33-,34-,35-,38-,39-/m0/s1.
What are the key properties of (7S,8R,9R)-7-hydroxy-9-[(S)-hydroxy-[(2R,4R,5S,7S,8R,12S)-7-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde?
(7S,8R,9R)-7-hydroxy-9-[(S)-hydroxy-[(2R,4R,5S,7S,8R,12S)-7-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde has a molecular weight of 636.91 g/mol, XLogP of 7.45, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,9R)-7-hydroxy-9-[(S)-hydroxy-[(2R,4R,5S,7S,8R,12S)-7-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde is sourced from PubChem (CID 162962811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).