[(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] 4-chlorobenzenesulfonate

C26H29ClO6S — CID 121444828

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] 4-chlorobenzenesulfonate
SMILESC=C1C(=O)[C@]23CC[C@H]1CC2[C@@]12CCC[C@@](C)(COC1=O)C2C[C@H]3OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H29ClO6S/c1-15-16-8-11-26(22(15)28)20(12-16)25-10-3-9-24(2,14-32-23(25)29)19(25)13-21(26)33-34(30,31)18-6-4-17(27)5-7-18/h4-7,16,19-21H,1,3,8-14H2,2H3/t16-,19?,20?,21+,24-,25-,26+/m0/s1
InChIKeyDQOZYQRAJYSQMW-OJROUMDFSA-N
MW505.03 g/mol
LogP4.71
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] 4-chlorobenzenesulfonate

[(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] 4-chlorobenzenesulfonate (PubChem CID 121444828) has the molecular formula C26H29ClO6S and a molecular weight of 505.03 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] 4-chlorobenzenesulfonate.

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] 4-chlorobenzenesulfonate
PubChem CID121444828
Molecular FormulaC26H29ClO6S
Molecular Weight505.03 g/mol
Exact Mass504.14
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] 4-chlorobenzenesulfonate
SMILESC=C1C(=O)[C@]23CC[C@H]1CC2[C@@]12CCC[C@@](C)(COC1=O)C2C[C@H]3OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H29ClO6S/c1-15-16-8-11-26(22(15)28)20(12-16)25-10-3-9-24(2,14-32-23(25)29)19(25)13-21(26)33-34(30,31)18-6-4-17(27)5-7-18/h4-7,16,19-21H,1,3,8-14H2,2H3/t16-,19?,20?,21+,24-,25-,26+/m0/s1
InChIKeyDQOZYQRAJYSQMW-OJROUMDFSA-N
XLogP4.71
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.03
LogP ≤ 54.71
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] 4-chlorobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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] 4-chlorobenzenesulfonate?
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] 4-chlorobenzenesulfonate (CID 121444828) 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] 4-chlorobenzenesulfonate.
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] 4-chlorobenzenesulfonate?
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] 4-chlorobenzenesulfonate is C=C1C(=O)[C@]23CC[C@H]1CC2[C@@]12CCC[C@@](C)(COC1=O)C2C[C@H]3OS(=O)(=O)c1ccc(Cl)cc1.
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] 4-chlorobenzenesulfonate?
The InChIKey is DQOZYQRAJYSQMW-OJROUMDFSA-N. The full InChI is InChI=1S/C26H29ClO6S/c1-15-16-8-11-26(22(15)28)20(12-16)25-10-3-9-24(2,14-32-23(25)29)19(25)13-21(26)33-34(30,31)18-6-4-17(27)5-7-18/h4-7,16,19-21H,1,3,8-14H2,2H3/t16-,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] 4-chlorobenzenesulfonate?
[(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] 4-chlorobenzenesulfonate has a molecular weight of 505.03 g/mol, XLogP of 4.71, 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] 4-chlorobenzenesulfonate is sourced from PubChem (CID 121444828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).