[(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] benzenesulfonate

C26H30O6S — CID 121444812

IUPAC[(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] benzenesulfonate
SMILESC=C1C(=O)[C@]23CC[C@H]1CC2[C@@]12CCC[C@@](C)(COC1=O)C2C[C@H]3OS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H30O6S/c1-16-17-9-12-26(22(16)27)20(13-17)25-11-6-10-24(2,15-31-23(25)28)19(25)14-21(26)32-33(29,30)18-7-4-3-5-8-18/h3-5,7-8,17,19-21H,1,6,9-15H2,2H3/t17-,19?,20?,21+,24-,25-,26+/m0/s1
InChIKeyNZNACUUQORIAMH-WNRQZMCESA-N
MW470.59 g/mol
LogP4.06
Rot. Bonds3

About [(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] benzenesulfonate

[(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] benzenesulfonate (PubChem CID 121444812) has the molecular formula C26H30O6S and a molecular weight of 470.59 g/mol. Its IUPAC name is [(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] benzenesulfonate.

Molecular Properties

Compound Name[(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] benzenesulfonate
PubChem CID121444812
Molecular FormulaC26H30O6S
Molecular Weight470.59 g/mol
Exact Mass470.18
IUPAC Name[(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] benzenesulfonate
SMILESC=C1C(=O)[C@]23CC[C@H]1CC2[C@@]12CCC[C@@](C)(COC1=O)C2C[C@H]3OS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H30O6S/c1-16-17-9-12-26(22(16)27)20(13-17)25-11-6-10-24(2,15-31-23(25)28)19(25)14-21(26)32-33(29,30)18-7-4-3-5-8-18/h3-5,7-8,17,19-21H,1,6,9-15H2,2H3/t17-,19?,20?,21+,24-,25-,26+/m0/s1
InChIKeyNZNACUUQORIAMH-WNRQZMCESA-N
XLogP4.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] benzenesulfonate?
The IUPAC name of [(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] benzenesulfonate (CID 121444812) is [(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] benzenesulfonate.
What is the SMILES notation for [(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] benzenesulfonate?
The canonical SMILES for [(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] benzenesulfonate is C=C1C(=O)[C@]23CC[C@H]1CC2[C@@]12CCC[C@@](C)(COC1=O)C2C[C@H]3OS(=O)(=O)c1ccccc1.
What is the InChIKey of [(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] benzenesulfonate?
The InChIKey is NZNACUUQORIAMH-WNRQZMCESA-N. The full InChI is InChI=1S/C26H30O6S/c1-16-17-9-12-26(22(16)27)20(13-17)25-11-6-10-24(2,15-31-23(25)28)19(25)14-21(26)32-33(29,30)18-7-4-3-5-8-18/h3-5,7-8,17,19-21H,1,6,9-15H2,2H3/t17-,19?,20?,21+,24-,25-,26+/m0/s1.
What are the key properties of [(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] benzenesulfonate?
[(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] benzenesulfonate has a molecular weight of 470.59 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] benzenesulfonate is sourced from PubChem (CID 121444812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).