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

C21H28O6S — CID 121444934

IUPAC[(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] methanesulfonate
SMILESC=C1C(=O)C23CC[C@H]1CC2[C@@]12CCC[C@@](C)(COC1=O)C2C[C@H]3OS(C)(=O)=O
InChIInChI=1S/C21H28O6S/c1-12-13-5-8-21(17(12)22)15(9-13)20-7-4-6-19(2,11-26-18(20)23)14(20)10-16(21)27-28(3,24)25/h13-16H,1,4-11H2,2-3H3/t13-,14?,15?,16+,19-,20-,21?/m0/s1
InChIKeyANOWQXHFSJFGDV-LOJOHZBBSA-N
MW408.52 g/mol
LogP2.63
Rot. Bonds2

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

[(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] methanesulfonate (PubChem CID 121444934) has the molecular formula C21H28O6S and a molecular weight of 408.52 g/mol. Its IUPAC name is [(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] methanesulfonate.

Molecular Properties

Compound Name[(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] methanesulfonate
PubChem CID121444934
Molecular FormulaC21H28O6S
Molecular Weight408.52 g/mol
Exact Mass408.16
IUPAC Name[(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] methanesulfonate
SMILESC=C1C(=O)C23CC[C@H]1CC2[C@@]12CCC[C@@](C)(COC1=O)C2C[C@H]3OS(C)(=O)=O
InChIInChI=1S/C21H28O6S/c1-12-13-5-8-21(17(12)22)15(9-13)20-7-4-6-19(2,11-26-18(20)23)14(20)10-16(21)27-28(3,24)25/h13-16H,1,4-11H2,2-3H3/t13-,14?,15?,16+,19-,20-,21?/m0/s1
InChIKeyANOWQXHFSJFGDV-LOJOHZBBSA-N
XLogP2.63
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.63
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,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] methanesulfonate?
The IUPAC name of [(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] methanesulfonate (CID 121444934) is [(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] methanesulfonate.
What is the SMILES notation for [(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] methanesulfonate?
The canonical SMILES for [(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] methanesulfonate is C=C1C(=O)C23CC[C@H]1CC2[C@@]12CCC[C@@](C)(COC1=O)C2C[C@H]3OS(C)(=O)=O.
What is the InChIKey of [(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] methanesulfonate?
The InChIKey is ANOWQXHFSJFGDV-LOJOHZBBSA-N. The full InChI is InChI=1S/C21H28O6S/c1-12-13-5-8-21(17(12)22)15(9-13)20-7-4-6-19(2,11-26-18(20)23)14(20)10-16(21)27-28(3,24)25/h13-16H,1,4-11H2,2-3H3/t13-,14?,15?,16+,19-,20-,21?/m0/s1.
What are the key properties of [(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] methanesulfonate?
[(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] methanesulfonate has a molecular weight of 408.52 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] methanesulfonate is sourced from PubChem (CID 121444934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).