[(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] benzoate

C27H30O7 — CID 71698764

IUPAC[(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] benzoate
SMILESC=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5[C@H](O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(=O)c1ccccc1
InChIInChI=1S/C27H30O7/c1-14-16-9-10-17-26-13-32-23(30)19(26)25(2,3)12-11-18(26)33-24(31)27(17,20(14)28)21(16)34-22(29)15-7-5-4-6-8-15/h4-8,16-19,21,23,30H,1,9-13H2,2-3H3/t16-,17-,18-,19+,21+,23+,26+,27-/m0/s1
InChIKeyVNQNNBNCQOCSRP-SUVBAOSJSA-N
MW466.53 g/mol
LogP3.06
Rot. Bonds2

About [(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] benzoate

[(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] benzoate (PubChem CID 71698764) has the molecular formula C27H30O7 and a molecular weight of 466.53 g/mol. Its IUPAC name is [(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] benzoate.

Molecular Properties

Compound Name[(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] benzoate
PubChem CID71698764
Molecular FormulaC27H30O7
Molecular Weight466.53 g/mol
Exact Mass466.20
IUPAC Name[(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] benzoate
SMILESC=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5[C@H](O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(=O)c1ccccc1
InChIInChI=1S/C27H30O7/c1-14-16-9-10-17-26-13-32-23(30)19(26)25(2,3)12-11-18(26)33-24(31)27(17,20(14)28)21(16)34-22(29)15-7-5-4-6-8-15/h4-8,16-19,21,23,30H,1,9-13H2,2-3H3/t16-,17-,18-,19+,21+,23+,26+,27-/m0/s1
InChIKeyVNQNNBNCQOCSRP-SUVBAOSJSA-N
XLogP3.06
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] benzoate?
The IUPAC name of [(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] benzoate (CID 71698764) is [(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] benzoate.
What is the SMILES notation for [(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] benzoate?
The canonical SMILES for [(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] benzoate is C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5[C@H](O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(=O)c1ccccc1.
What is the InChIKey of [(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] benzoate?
The InChIKey is VNQNNBNCQOCSRP-SUVBAOSJSA-N. The full InChI is InChI=1S/C27H30O7/c1-14-16-9-10-17-26-13-32-23(30)19(26)25(2,3)12-11-18(26)33-24(31)27(17,20(14)28)21(16)34-22(29)15-7-5-4-6-8-15/h4-8,16-19,21,23,30H,1,9-13H2,2-3H3/t16-,17-,18-,19+,21+,23+,26+,27-/m0/s1.
What are the key properties of [(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] benzoate?
[(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] benzoate has a molecular weight of 466.53 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] benzoate is sourced from PubChem (CID 71698764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).