acetyl (1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-16,18-dioxo-8-prop-1-en-2-yl-17-oxapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxylate

C32H46O6 — CID 11203297

IUPACacetyl (1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-16,18-dioxo-8-prop-1-en-2-yl-17-oxapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxylate
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)OC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(=O)OC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C32H46O6/c1-18(2)20-11-14-32(27(36)37-19(3)33)16-15-30(7)21(25(20)32)9-10-23-29(6)17-24(34)38-26(35)28(4,5)22(29)12-13-31(23,30)8/h20-23,25H,1,9-17H2,2-8H3/t20-,21+,22-,23+,25+,29-,30+,31+,32-/m0/s1
InChIKeyRHCKGWIJRUGIHF-OLWPDYRPSA-N
MW526.71 g/mol
LogP6.41
Rot. Bonds2

About acetyl (1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-16,18-dioxo-8-prop-1-en-2-yl-17-oxapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxylate

acetyl (1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-16,18-dioxo-8-prop-1-en-2-yl-17-oxapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxylate (PubChem CID 11203297) has the molecular formula C32H46O6 and a molecular weight of 526.71 g/mol. Its IUPAC name is acetyl (1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-16,18-dioxo-8-prop-1-en-2-yl-17-oxapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxylate.

Molecular Properties

Compound Nameacetyl (1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-16,18-dioxo-8-prop-1-en-2-yl-17-oxapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxylate
PubChem CID11203297
Molecular FormulaC32H46O6
Molecular Weight526.71 g/mol
Exact Mass526.33
IUPAC Nameacetyl (1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-16,18-dioxo-8-prop-1-en-2-yl-17-oxapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxylate
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)OC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(=O)OC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C32H46O6/c1-18(2)20-11-14-32(27(36)37-19(3)33)16-15-30(7)21(25(20)32)9-10-23-29(6)17-24(34)38-26(35)28(4,5)22(29)12-13-31(23,30)8/h20-23,25H,1,9-17H2,2-8H3/t20-,21+,22-,23+,25+,29-,30+,31+,32-/m0/s1
InChIKeyRHCKGWIJRUGIHF-OLWPDYRPSA-N
XLogP6.41
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze acetyl (1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-16,18-dioxo-8-prop-1-en-2-yl-17-oxapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetyl (1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-16,18-dioxo-8-prop-1-en-2-yl-17-oxapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxylate?
The IUPAC name of acetyl (1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-16,18-dioxo-8-prop-1-en-2-yl-17-oxapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxylate (CID 11203297) is acetyl (1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-16,18-dioxo-8-prop-1-en-2-yl-17-oxapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxylate.
What is the SMILES notation for acetyl (1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-16,18-dioxo-8-prop-1-en-2-yl-17-oxapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxylate?
The canonical SMILES for acetyl (1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-16,18-dioxo-8-prop-1-en-2-yl-17-oxapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxylate is C=C(C)[C@@H]1CC[C@]2(C(=O)OC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(=O)OC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of acetyl (1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-16,18-dioxo-8-prop-1-en-2-yl-17-oxapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxylate?
The InChIKey is RHCKGWIJRUGIHF-OLWPDYRPSA-N. The full InChI is InChI=1S/C32H46O6/c1-18(2)20-11-14-32(27(36)37-19(3)33)16-15-30(7)21(25(20)32)9-10-23-29(6)17-24(34)38-26(35)28(4,5)22(29)12-13-31(23,30)8/h20-23,25H,1,9-17H2,2-8H3/t20-,21+,22-,23+,25+,29-,30+,31+,32-/m0/s1.
What are the key properties of acetyl (1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-16,18-dioxo-8-prop-1-en-2-yl-17-oxapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxylate?
acetyl (1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-16,18-dioxo-8-prop-1-en-2-yl-17-oxapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxylate has a molecular weight of 526.71 g/mol, XLogP of 6.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-16,18-dioxo-8-prop-1-en-2-yl-17-oxapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxylate is sourced from PubChem (CID 11203297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).