[(1R,2R,6R,10S,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-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-(4-methoxyphenyl)acetate

C37H40O8 — CID 130427469

IUPAC[(1R,2R,6R,10S,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-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-(4-methoxyphenyl)acetate
SMILESC=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(OC1[C@@H]3C=C(COC(=O)Cc1ccc(OC)cc1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIInChI=1S/C37H40O8/c1-22(2)35-18-24(4)37-29(33(35)43-36(44-35,45-37)20-26-9-7-6-8-10-26)16-27(19-34(40)30(37)15-23(3)32(34)39)21-42-31(38)17-25-11-13-28(41-5)14-12-25/h6-16,24,29-30,33,40H,1,17-21H2,2-5H3/t24-,29+,30-,33?,34-,35-,36-,37-/m1/s1
InChIKeyUFVRIKGRAVSWIB-VMKKDPRXSA-N
MW612.72 g/mol
LogP5.04
Rot. Bonds8

About [(1R,2R,6R,10S,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-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-(4-methoxyphenyl)acetate

[(1R,2R,6R,10S,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-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-(4-methoxyphenyl)acetate (PubChem CID 130427469) has the molecular formula C37H40O8 and a molecular weight of 612.72 g/mol. Its IUPAC name is [(1R,2R,6R,10S,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-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-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[(1R,2R,6R,10S,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-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-(4-methoxyphenyl)acetate
PubChem CID130427469
Molecular FormulaC37H40O8
Molecular Weight612.72 g/mol
Exact Mass612.27
IUPAC Name[(1R,2R,6R,10S,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-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-(4-methoxyphenyl)acetate
SMILESC=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(OC1[C@@H]3C=C(COC(=O)Cc1ccc(OC)cc1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIInChI=1S/C37H40O8/c1-22(2)35-18-24(4)37-29(33(35)43-36(44-35,45-37)20-26-9-7-6-8-10-26)16-27(19-34(40)30(37)15-23(3)32(34)39)21-42-31(38)17-25-11-13-28(41-5)14-12-25/h6-16,24,29-30,33,40H,1,17-21H2,2-5H3/t24-,29+,30-,33?,34-,35-,36-,37-/m1/s1
InChIKeyUFVRIKGRAVSWIB-VMKKDPRXSA-N
XLogP5.04
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.72
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2R,6R,10S,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-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-(4-methoxyphenyl)acetate with MolForge

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((1R,2R,6R,10S,11R,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo(11.4.1.0^(1,10).0^(2,6).0^(11,15))octadeca-3,8-dien-8-yl)methyl 2-(4-hydroxyphenyl)acetate
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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,10S,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-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-(4-methoxyphenyl)acetate?
The IUPAC name of [(1R,2R,6R,10S,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-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-(4-methoxyphenyl)acetate (CID 130427469) is [(1R,2R,6R,10S,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-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-(4-methoxyphenyl)acetate.
What is the SMILES notation for [(1R,2R,6R,10S,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-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-(4-methoxyphenyl)acetate?
The canonical SMILES for [(1R,2R,6R,10S,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-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-(4-methoxyphenyl)acetate is C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(OC1[C@@H]3C=C(COC(=O)Cc1ccc(OC)cc1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2.
What is the InChIKey of [(1R,2R,6R,10S,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-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-(4-methoxyphenyl)acetate?
The InChIKey is UFVRIKGRAVSWIB-VMKKDPRXSA-N. The full InChI is InChI=1S/C37H40O8/c1-22(2)35-18-24(4)37-29(33(35)43-36(44-35,45-37)20-26-9-7-6-8-10-26)16-27(19-34(40)30(37)15-23(3)32(34)39)21-42-31(38)17-25-11-13-28(41-5)14-12-25/h6-16,24,29-30,33,40H,1,17-21H2,2-5H3/t24-,29+,30-,33?,34-,35-,36-,37-/m1/s1.
What are the key properties of [(1R,2R,6R,10S,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-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-(4-methoxyphenyl)acetate?
[(1R,2R,6R,10S,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-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-(4-methoxyphenyl)acetate has a molecular weight of 612.72 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R,10S,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-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-(4-methoxyphenyl)acetate is sourced from PubChem (CID 130427469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).