(6R)-6-[(2S,8S,9S,13R,16R,17R)-11-hydroxy-2,8,17-trimethyl-19-oxo-6-oxatetracyclo[10.7.0.02,9.013,17]nonadec-1(12)-en-16-yl]-2-methyl-3-methylideneheptanoic acid

C30H46O5 — CID 155219734

IUPAC(6R)-6-[(2S,8S,9S,13R,16R,17R)-11-hydroxy-2,8,17-trimethyl-19-oxo-6-oxatetracyclo[10.7.0.02,9.013,17]nonadec-1(12)-en-16-yl]-2-methyl-3-methylideneheptanoic acid
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCCOC[C@@H](C)[C@@H]1CC3O)C(C)C(=O)O
InChIInChI=1S/C30H46O5/c1-17(20(4)28(33)34)8-9-18(2)21-10-11-22-26-24(31)14-23-19(3)16-35-13-7-12-29(23,5)27(26)25(32)15-30(21,22)6/h18-24,31H,1,7-16H2,2-6H3,(H,33,34)/t18-,19-,20?,21-,22+,23+,24?,29+,30-/m1/s1
InChIKeyVNFQOYCWCZMUKU-NAWCLYIXSA-N
MW486.69 g/mol
LogP5.82
Rot. Bonds6

About (6R)-6-[(2S,8S,9S,13R,16R,17R)-11-hydroxy-2,8,17-trimethyl-19-oxo-6-oxatetracyclo[10.7.0.02,9.013,17]nonadec-1(12)-en-16-yl]-2-methyl-3-methylideneheptanoic acid

(6R)-6-[(2S,8S,9S,13R,16R,17R)-11-hydroxy-2,8,17-trimethyl-19-oxo-6-oxatetracyclo[10.7.0.02,9.013,17]nonadec-1(12)-en-16-yl]-2-methyl-3-methylideneheptanoic acid (PubChem CID 155219734) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is (6R)-6-[(2S,8S,9S,13R,16R,17R)-11-hydroxy-2,8,17-trimethyl-19-oxo-6-oxatetracyclo[10.7.0.02,9.013,17]nonadec-1(12)-en-16-yl]-2-methyl-3-methylideneheptanoic acid.

Molecular Properties

Compound Name(6R)-6-[(2S,8S,9S,13R,16R,17R)-11-hydroxy-2,8,17-trimethyl-19-oxo-6-oxatetracyclo[10.7.0.02,9.013,17]nonadec-1(12)-en-16-yl]-2-methyl-3-methylideneheptanoic acid
PubChem CID155219734
Molecular FormulaC30H46O5
Molecular Weight486.69 g/mol
Exact Mass486.33
IUPAC Name(6R)-6-[(2S,8S,9S,13R,16R,17R)-11-hydroxy-2,8,17-trimethyl-19-oxo-6-oxatetracyclo[10.7.0.02,9.013,17]nonadec-1(12)-en-16-yl]-2-methyl-3-methylideneheptanoic acid
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCCOC[C@@H](C)[C@@H]1CC3O)C(C)C(=O)O
InChIInChI=1S/C30H46O5/c1-17(20(4)28(33)34)8-9-18(2)21-10-11-22-26-24(31)14-23-19(3)16-35-13-7-12-29(23,5)27(26)25(32)15-30(21,22)6/h18-24,31H,1,7-16H2,2-6H3,(H,33,34)/t18-,19-,20?,21-,22+,23+,24?,29+,30-/m1/s1
InChIKeyVNFQOYCWCZMUKU-NAWCLYIXSA-N
XLogP5.82
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6R)-6-[(2S,8S,9S,13R,16R,17R)-11-hydroxy-2,8,17-trimethyl-19-oxo-6-oxatetracyclo[10.7.0.02,9.013,17]nonadec-1(12)-en-16-yl]-2-methyl-3-methylideneheptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(2S,8S,9S,13R,16R,17R)-11-hydroxy-2,8,17-trimethyl-19-oxo-6-oxatetracyclo[10.7.0.02,9.013,17]nonadec-1(12)-en-16-yl]-2-methyl-3-methylideneheptanoic acid?
The IUPAC name of (6R)-6-[(2S,8S,9S,13R,16R,17R)-11-hydroxy-2,8,17-trimethyl-19-oxo-6-oxatetracyclo[10.7.0.02,9.013,17]nonadec-1(12)-en-16-yl]-2-methyl-3-methylideneheptanoic acid (CID 155219734) is (6R)-6-[(2S,8S,9S,13R,16R,17R)-11-hydroxy-2,8,17-trimethyl-19-oxo-6-oxatetracyclo[10.7.0.02,9.013,17]nonadec-1(12)-en-16-yl]-2-methyl-3-methylideneheptanoic acid.
What is the SMILES notation for (6R)-6-[(2S,8S,9S,13R,16R,17R)-11-hydroxy-2,8,17-trimethyl-19-oxo-6-oxatetracyclo[10.7.0.02,9.013,17]nonadec-1(12)-en-16-yl]-2-methyl-3-methylideneheptanoic acid?
The canonical SMILES for (6R)-6-[(2S,8S,9S,13R,16R,17R)-11-hydroxy-2,8,17-trimethyl-19-oxo-6-oxatetracyclo[10.7.0.02,9.013,17]nonadec-1(12)-en-16-yl]-2-methyl-3-methylideneheptanoic acid is C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCCOC[C@@H](C)[C@@H]1CC3O)C(C)C(=O)O.
What is the InChIKey of (6R)-6-[(2S,8S,9S,13R,16R,17R)-11-hydroxy-2,8,17-trimethyl-19-oxo-6-oxatetracyclo[10.7.0.02,9.013,17]nonadec-1(12)-en-16-yl]-2-methyl-3-methylideneheptanoic acid?
The InChIKey is VNFQOYCWCZMUKU-NAWCLYIXSA-N. The full InChI is InChI=1S/C30H46O5/c1-17(20(4)28(33)34)8-9-18(2)21-10-11-22-26-24(31)14-23-19(3)16-35-13-7-12-29(23,5)27(26)25(32)15-30(21,22)6/h18-24,31H,1,7-16H2,2-6H3,(H,33,34)/t18-,19-,20?,21-,22+,23+,24?,29+,30-/m1/s1.
What are the key properties of (6R)-6-[(2S,8S,9S,13R,16R,17R)-11-hydroxy-2,8,17-trimethyl-19-oxo-6-oxatetracyclo[10.7.0.02,9.013,17]nonadec-1(12)-en-16-yl]-2-methyl-3-methylideneheptanoic acid?
(6R)-6-[(2S,8S,9S,13R,16R,17R)-11-hydroxy-2,8,17-trimethyl-19-oxo-6-oxatetracyclo[10.7.0.02,9.013,17]nonadec-1(12)-en-16-yl]-2-methyl-3-methylideneheptanoic acid has a molecular weight of 486.69 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(2S,8S,9S,13R,16R,17R)-11-hydroxy-2,8,17-trimethyl-19-oxo-6-oxatetracyclo[10.7.0.02,9.013,17]nonadec-1(12)-en-16-yl]-2-methyl-3-methylideneheptanoic acid is sourced from PubChem (CID 155219734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).