[(1R,2R,6R,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,9,17-trimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(3,4-dimethoxyphenyl)acetate

C39H44O9 — CID 153078638

About [(1R,2R,6R,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,9,17-trimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(3,4-dimethoxyphenyl)acetate

[(1R,2R,6R,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,9,17-trimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(3,4-dimethoxyphenyl)acetate (PubChem CID 153078638) has the molecular formula C39H44O9 and a molecular weight of 656.77 g/mol. Its IUPAC name is [(1R,2R,6R,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,9,17-trimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(3,4-dimethoxyphenyl)acetate.

Molecular Properties

• Compound Name: [(1R,2R,6R,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,9,17-trimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(3,4-dimethoxyphenyl)acetate
• PubChem CID: 153078638
• Molecular Formula: C39H44O9
• Molecular Weight: 656.77 g/mol
• Exact Mass: 656.30
• IUPAC Name: [(1R,2R,6R,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,9,17-trimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(3,4-dimethoxyphenyl)acetate
• SMILES: C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1C3C(C)=C(COC(=O)Cc1ccc(OC)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
• InChI: InChI=1S/C39H44O9/c1-22(2)37-18-24(4)39-31-15-23(3)34(41)36(31,42)20-28(21-45-32(40)17-27-13-14-29(43-6)30(16-27)44-7)25(5)33(39)35(37)46-38(47-37,48-39)19-26-11-9-8-10-12-26/h8-16,24,31,33,35,42H,1,17-21H2,2-7H3/t24-,31-,33?,35-,36-,37-,38-,39+/m1/s1
• InChIKey: VMVBUSTVNBEAQK-AUAFHAOKSA-N
• XLogP: 5.44
• TPSA: 109.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.77
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,9,17-trimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(3,4-dimethoxyphenyl)acetate?

The IUPAC name of [(1R,2R,6R,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,9,17-trimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(3,4-dimethoxyphenyl)acetate (CID 153078638) is [(1R,2R,6R,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,9,17-trimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(3,4-dimethoxyphenyl)acetate.

What is the SMILES notation for [(1R,2R,6R,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,9,17-trimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(3,4-dimethoxyphenyl)acetate?

The canonical SMILES for [(1R,2R,6R,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,9,17-trimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(3,4-dimethoxyphenyl)acetate is C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1C3C(C)=C(COC(=O)Cc1ccc(OC)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2.

What is the InChIKey of [(1R,2R,6R,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,9,17-trimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(3,4-dimethoxyphenyl)acetate?

The InChIKey is VMVBUSTVNBEAQK-AUAFHAOKSA-N. The full InChI is InChI=1S/C39H44O9/c1-22(2)37-18-24(4)39-31-15-23(3)34(41)36(31,42)20-28(21-45-32(40)17-27-13-14-29(43-6)30(16-27)44-7)25(5)33(39)35(37)46-38(47-37,48-39)19-26-11-9-8-10-12-26/h8-16,24,31,33,35,42H,1,17-21H2,2-7H3/t24-,31-,33?,35-,36-,37-,38-,39+/m1/s1.

What are the key properties of [(1R,2R,6R,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,9,17-trimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(3,4-dimethoxyphenyl)acetate?

[(1R,2R,6R,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,9,17-trimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(3,4-dimethoxyphenyl)acetate has a molecular weight of 656.77 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,6R,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,9,17-trimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(3,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 153078638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).