methyl (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

C31H46O5 — CID 11386456

IUPACmethyl (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)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/C31H46O5/c1-18(2)19-11-14-31(26(34)35-8)16-15-29(6)20(24(19)31)9-10-22-28(5)17-23(32)36-25(33)27(3,4)21(28)12-13-30(22,29)7/h19-22,24H,1,9-17H2,2-8H3/t19-,20+,21-,22+,24+,28-,29+,30+,31-/m0/s1
InChIKeySTRTVQUCLLWFEB-UZFRMNHZSA-N
MW498.70 g/mol
LogP6.50
Rot. Bonds2

About methyl (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

methyl (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 11386456) has the molecular formula C31H46O5 and a molecular weight of 498.70 g/mol. Its IUPAC name is methyl (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 Namemethyl (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 CID11386456
Molecular FormulaC31H46O5
Molecular Weight498.70 g/mol
Exact Mass498.33
IUPAC Namemethyl (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)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/C31H46O5/c1-18(2)19-11-14-31(26(34)35-8)16-15-29(6)20(24(19)31)9-10-22-28(5)17-23(32)36-25(33)27(3,4)21(28)12-13-30(22,29)7/h19-22,24H,1,9-17H2,2-8H3/t19-,20+,21-,22+,24+,28-,29+,30+,31-/m0/s1
InChIKeySTRTVQUCLLWFEB-UZFRMNHZSA-N
XLogP6.50
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (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 methyl (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 methyl (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 11386456) is methyl (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 methyl (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 methyl (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)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 methyl (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 STRTVQUCLLWFEB-UZFRMNHZSA-N. The full InChI is InChI=1S/C31H46O5/c1-18(2)19-11-14-31(26(34)35-8)16-15-29(6)20(24(19)31)9-10-22-28(5)17-23(32)36-25(33)27(3,4)21(28)12-13-30(22,29)7/h19-22,24H,1,9-17H2,2-8H3/t19-,20+,21-,22+,24+,28-,29+,30+,31-/m0/s1.
What are the key properties of methyl (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?
methyl (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 498.70 g/mol, XLogP of 6.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (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 11386456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).