[(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] 4-methylbenzoate

C28H32O7 — CID 71698765

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] 4-methylbenzoate
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)c1ccc(C)cc1
InChIInChI=1S/C28H32O7/c1-14-5-7-16(8-6-14)23(30)35-22-17-9-10-18-27-13-33-24(31)20(27)26(3,4)12-11-19(27)34-25(32)28(18,22)21(29)15(17)2/h5-8,17-20,22,24,31H,2,9-13H2,1,3-4H3/t17-,18-,19-,20+,22+,24+,27+,28-/m0/s1
InChIKeyOHEQVLWSOUKNEO-WOLJLMSGSA-N
MW480.56 g/mol
LogP3.37
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] 4-methylbenzoate

[(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] 4-methylbenzoate (PubChem CID 71698765) has the molecular formula C28H32O7 and a molecular weight of 480.56 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] 4-methylbenzoate.

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] 4-methylbenzoate
PubChem CID71698765
Molecular FormulaC28H32O7
Molecular Weight480.56 g/mol
Exact Mass480.21
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] 4-methylbenzoate
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)c1ccc(C)cc1
InChIInChI=1S/C28H32O7/c1-14-5-7-16(8-6-14)23(30)35-22-17-9-10-18-27-13-33-24(31)20(27)26(3,4)12-11-19(27)34-25(32)28(18,22)21(29)15(17)2/h5-8,17-20,22,24,31H,2,9-13H2,1,3-4H3/t17-,18-,19-,20+,22+,24+,27+,28-/m0/s1
InChIKeyOHEQVLWSOUKNEO-WOLJLMSGSA-N
XLogP3.37
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.37
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] 4-methylbenzoate 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] 4-methylbenzoate?
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] 4-methylbenzoate (CID 71698765) 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] 4-methylbenzoate.
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] 4-methylbenzoate?
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] 4-methylbenzoate 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)c1ccc(C)cc1.
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] 4-methylbenzoate?
The InChIKey is OHEQVLWSOUKNEO-WOLJLMSGSA-N. The full InChI is InChI=1S/C28H32O7/c1-14-5-7-16(8-6-14)23(30)35-22-17-9-10-18-27-13-33-24(31)20(27)26(3,4)12-11-19(27)34-25(32)28(18,22)21(29)15(17)2/h5-8,17-20,22,24,31H,2,9-13H2,1,3-4H3/t17-,18-,19-,20+,22+,24+,27+,28-/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] 4-methylbenzoate?
[(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] 4-methylbenzoate has a molecular weight of 480.56 g/mol, XLogP of 3.37, 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] 4-methylbenzoate is sourced from PubChem (CID 71698765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).