[(1S,3S,5S,6R,7S,8S,11R,13R)-11,15,18,18-tetramethyl-8-methylsulfonyloxy-12,16-dioxo-3-phenylspiro[2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-7,2'-oxirane]-13-yl] acetate

C30H36O10S — CID 11813956

IUPAC[(1S,3S,5S,6R,7S,8S,11R,13R)-11,15,18,18-tetramethyl-8-methylsulfonyloxy-12,16-dioxo-3-phenylspiro[2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-7,2'-oxirane]-13-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)[C@]2(C)CC[C@H](OS(C)(=O)=O)[C@@]3(CO3)[C@H]2[C@@H]2O[C@H](c3ccccc3)O[C@]23CC(=O)C(C)=C1C3(C)C
InChIInChI=1S/C30H36O10S/c1-16-19(32)14-30-25(38-26(39-30)18-10-8-7-9-11-18)23-28(5,13-12-20(29(23)15-36-29)40-41(6,34)35)24(33)22(37-17(2)31)21(16)27(30,3)4/h7-11,20,22-23,25-26H,12-15H2,1-6H3/t20-,22+,23-,25-,26-,28+,29-,30+/m0/s1
InChIKeyXHKSQAZQJIEPDI-TUTGXQIKSA-N
MW588.68 g/mol
LogP3.20
Rot. Bonds4

About [(1S,3S,5S,6R,7S,8S,11R,13R)-11,15,18,18-tetramethyl-8-methylsulfonyloxy-12,16-dioxo-3-phenylspiro[2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-7,2'-oxirane]-13-yl] acetate

[(1S,3S,5S,6R,7S,8S,11R,13R)-11,15,18,18-tetramethyl-8-methylsulfonyloxy-12,16-dioxo-3-phenylspiro[2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-7,2'-oxirane]-13-yl] acetate (PubChem CID 11813956) has the molecular formula C30H36O10S and a molecular weight of 588.68 g/mol. Its IUPAC name is [(1S,3S,5S,6R,7S,8S,11R,13R)-11,15,18,18-tetramethyl-8-methylsulfonyloxy-12,16-dioxo-3-phenylspiro[2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-7,2'-oxirane]-13-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,5S,6R,7S,8S,11R,13R)-11,15,18,18-tetramethyl-8-methylsulfonyloxy-12,16-dioxo-3-phenylspiro[2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-7,2'-oxirane]-13-yl] acetate
PubChem CID11813956
Molecular FormulaC30H36O10S
Molecular Weight588.68 g/mol
Exact Mass588.20
IUPAC Name[(1S,3S,5S,6R,7S,8S,11R,13R)-11,15,18,18-tetramethyl-8-methylsulfonyloxy-12,16-dioxo-3-phenylspiro[2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-7,2'-oxirane]-13-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)[C@]2(C)CC[C@H](OS(C)(=O)=O)[C@@]3(CO3)[C@H]2[C@@H]2O[C@H](c3ccccc3)O[C@]23CC(=O)C(C)=C1C3(C)C
InChIInChI=1S/C30H36O10S/c1-16-19(32)14-30-25(38-26(39-30)18-10-8-7-9-11-18)23-28(5,13-12-20(29(23)15-36-29)40-41(6,34)35)24(33)22(37-17(2)31)21(16)27(30,3)4/h7-11,20,22-23,25-26H,12-15H2,1-6H3/t20-,22+,23-,25-,26-,28+,29-,30+/m0/s1
InChIKeyXHKSQAZQJIEPDI-TUTGXQIKSA-N
XLogP3.20
TPSA134.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.68
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,3S,5S,6R,7S,8S,11R,13R)-11,15,18,18-tetramethyl-8-methylsulfonyloxy-12,16-dioxo-3-phenylspiro[2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-7,2'-oxirane]-13-yl] acetate 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,3S,5S,6R,7S,8S,11R,13R)-11,15,18,18-tetramethyl-8-methylsulfonyloxy-12,16-dioxo-3-phenylspiro[2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-7,2'-oxirane]-13-yl] acetate?
The IUPAC name of [(1S,3S,5S,6R,7S,8S,11R,13R)-11,15,18,18-tetramethyl-8-methylsulfonyloxy-12,16-dioxo-3-phenylspiro[2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-7,2'-oxirane]-13-yl] acetate (CID 11813956) is [(1S,3S,5S,6R,7S,8S,11R,13R)-11,15,18,18-tetramethyl-8-methylsulfonyloxy-12,16-dioxo-3-phenylspiro[2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-7,2'-oxirane]-13-yl] acetate.
What is the SMILES notation for [(1S,3S,5S,6R,7S,8S,11R,13R)-11,15,18,18-tetramethyl-8-methylsulfonyloxy-12,16-dioxo-3-phenylspiro[2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-7,2'-oxirane]-13-yl] acetate?
The canonical SMILES for [(1S,3S,5S,6R,7S,8S,11R,13R)-11,15,18,18-tetramethyl-8-methylsulfonyloxy-12,16-dioxo-3-phenylspiro[2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-7,2'-oxirane]-13-yl] acetate is CC(=O)O[C@H]1C(=O)[C@]2(C)CC[C@H](OS(C)(=O)=O)[C@@]3(CO3)[C@H]2[C@@H]2O[C@H](c3ccccc3)O[C@]23CC(=O)C(C)=C1C3(C)C.
What is the InChIKey of [(1S,3S,5S,6R,7S,8S,11R,13R)-11,15,18,18-tetramethyl-8-methylsulfonyloxy-12,16-dioxo-3-phenylspiro[2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-7,2'-oxirane]-13-yl] acetate?
The InChIKey is XHKSQAZQJIEPDI-TUTGXQIKSA-N. The full InChI is InChI=1S/C30H36O10S/c1-16-19(32)14-30-25(38-26(39-30)18-10-8-7-9-11-18)23-28(5,13-12-20(29(23)15-36-29)40-41(6,34)35)24(33)22(37-17(2)31)21(16)27(30,3)4/h7-11,20,22-23,25-26H,12-15H2,1-6H3/t20-,22+,23-,25-,26-,28+,29-,30+/m0/s1.
What are the key properties of [(1S,3S,5S,6R,7S,8S,11R,13R)-11,15,18,18-tetramethyl-8-methylsulfonyloxy-12,16-dioxo-3-phenylspiro[2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-7,2'-oxirane]-13-yl] acetate?
[(1S,3S,5S,6R,7S,8S,11R,13R)-11,15,18,18-tetramethyl-8-methylsulfonyloxy-12,16-dioxo-3-phenylspiro[2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-7,2'-oxirane]-13-yl] acetate has a molecular weight of 588.68 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5S,6R,7S,8S,11R,13R)-11,15,18,18-tetramethyl-8-methylsulfonyloxy-12,16-dioxo-3-phenylspiro[2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-7,2'-oxirane]-13-yl] acetate is sourced from PubChem (CID 11813956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).