[(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] phenylmethanesulfonate

C27H32O6S — CID 121444831

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] phenylmethanesulfonate
SMILESC=C1C(=O)[C@]23CC[C@H]1CC2[C@@]12CCC[C@@](C)(COC1=O)C2C[C@H]3OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C27H32O6S/c1-17-19-9-12-27(23(17)28)21(13-19)26-11-6-10-25(2,16-32-24(26)29)20(26)14-22(27)33-34(30,31)15-18-7-4-3-5-8-18/h3-5,7-8,19-22H,1,6,9-16H2,2H3/t19-,20?,21?,22+,25-,26-,27+/m0/s1
InChIKeyOYOZENSJIYHPFO-GQVCFTMVSA-N
MW484.61 g/mol
LogP4.20
Rot. Bonds4

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] phenylmethanesulfonate

[(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] phenylmethanesulfonate (PubChem CID 121444831) has the molecular formula C27H32O6S and a molecular weight of 484.61 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] phenylmethanesulfonate.

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] phenylmethanesulfonate
PubChem CID121444831
Molecular FormulaC27H32O6S
Molecular Weight484.61 g/mol
Exact Mass484.19
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] phenylmethanesulfonate
SMILESC=C1C(=O)[C@]23CC[C@H]1CC2[C@@]12CCC[C@@](C)(COC1=O)C2C[C@H]3OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C27H32O6S/c1-17-19-9-12-27(23(17)28)21(13-19)26-11-6-10-25(2,16-32-24(26)29)20(26)14-22(27)33-34(30,31)15-18-7-4-3-5-8-18/h3-5,7-8,19-22H,1,6,9-16H2,2H3/t19-,20?,21?,22+,25-,26-,27+/m0/s1
InChIKeyOYOZENSJIYHPFO-GQVCFTMVSA-N
XLogP4.20
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 54.20
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] phenylmethanesulfonate 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] phenylmethanesulfonate?
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] phenylmethanesulfonate (CID 121444831) 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] phenylmethanesulfonate.
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] phenylmethanesulfonate?
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] phenylmethanesulfonate is C=C1C(=O)[C@]23CC[C@H]1CC2[C@@]12CCC[C@@](C)(COC1=O)C2C[C@H]3OS(=O)(=O)Cc1ccccc1.
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] phenylmethanesulfonate?
The InChIKey is OYOZENSJIYHPFO-GQVCFTMVSA-N. The full InChI is InChI=1S/C27H32O6S/c1-17-19-9-12-27(23(17)28)21(13-19)26-11-6-10-25(2,16-32-24(26)29)20(26)14-22(27)33-34(30,31)15-18-7-4-3-5-8-18/h3-5,7-8,19-22H,1,6,9-16H2,2H3/t19-,20?,21?,22+,25-,26-,27+/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] phenylmethanesulfonate?
[(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] phenylmethanesulfonate has a molecular weight of 484.61 g/mol, XLogP of 4.20, 4 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] phenylmethanesulfonate is sourced from PubChem (CID 121444831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).