[(1R,2R,6R,10S,11R,13R,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-hydroxy-2-iodo-5-methoxyphenyl)acetate

C37H39IO9 — CID 44826166

IUPAC[(1R,2R,6R,10S,11R,13R,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-hydroxy-2-iodo-5-methoxyphenyl)acetate
SMILESC=C(C)[C@]12C[C@@H](C)[C@@]34O[C@@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1cc(OC)c(O)cc1I)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIInChI=1S/C37H39IO9/c1-20(2)35-16-22(4)37-26(33(35)45-36(46-35,47-37)18-23-9-7-6-8-10-23)12-24(17-34(42)30(37)11-21(3)32(34)41)19-44-31(40)14-25-13-29(43-5)28(39)15-27(25)38/h6-13,15,22,26,30,33,39,42H,1,14,16-19H2,2-5H3/t22-,26+,30-,33-,34-,35-,36+,37-/m1/s1
InChIKeyIITCVPTZKLXSKQ-ZEIWKFMGSA-N
MW754.61 g/mol
LogP5.35
Rot. Bonds8

About [(1R,2R,6R,10S,11R,13R,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-hydroxy-2-iodo-5-methoxyphenyl)acetate

[(1R,2R,6R,10S,11R,13R,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-hydroxy-2-iodo-5-methoxyphenyl)acetate (PubChem CID 44826166) has the molecular formula C37H39IO9 and a molecular weight of 754.61 g/mol. Its IUPAC name is [(1R,2R,6R,10S,11R,13R,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-hydroxy-2-iodo-5-methoxyphenyl)acetate.

Molecular Properties

Compound Name[(1R,2R,6R,10S,11R,13R,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-hydroxy-2-iodo-5-methoxyphenyl)acetate
PubChem CID44826166
Molecular FormulaC37H39IO9
Molecular Weight754.61 g/mol
Exact Mass754.16
IUPAC Name[(1R,2R,6R,10S,11R,13R,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-hydroxy-2-iodo-5-methoxyphenyl)acetate
SMILESC=C(C)[C@]12C[C@@H](C)[C@@]34O[C@@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1cc(OC)c(O)cc1I)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIInChI=1S/C37H39IO9/c1-20(2)35-16-22(4)37-26(33(35)45-36(46-35,47-37)18-23-9-7-6-8-10-23)12-24(17-34(42)30(37)11-21(3)32(34)41)19-44-31(40)14-25-13-29(43-5)28(39)15-27(25)38/h6-13,15,22,26,30,33,39,42H,1,14,16-19H2,2-5H3/t22-,26+,30-,33-,34-,35-,36+,37-/m1/s1
InChIKeyIITCVPTZKLXSKQ-ZEIWKFMGSA-N
XLogP5.35
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.61
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,2R,6R,10S,11R,13R,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-hydroxy-2-iodo-5-methoxyphenyl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,10S,11R,13R,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-hydroxy-2-iodo-5-methoxyphenyl)acetate?
The IUPAC name of [(1R,2R,6R,10S,11R,13R,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-hydroxy-2-iodo-5-methoxyphenyl)acetate (CID 44826166) is [(1R,2R,6R,10S,11R,13R,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-hydroxy-2-iodo-5-methoxyphenyl)acetate.
What is the SMILES notation for [(1R,2R,6R,10S,11R,13R,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-hydroxy-2-iodo-5-methoxyphenyl)acetate?
The canonical SMILES for [(1R,2R,6R,10S,11R,13R,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-hydroxy-2-iodo-5-methoxyphenyl)acetate is C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1cc(OC)c(O)cc1I)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2.
What is the InChIKey of [(1R,2R,6R,10S,11R,13R,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-hydroxy-2-iodo-5-methoxyphenyl)acetate?
The InChIKey is IITCVPTZKLXSKQ-ZEIWKFMGSA-N. The full InChI is InChI=1S/C37H39IO9/c1-20(2)35-16-22(4)37-26(33(35)45-36(46-35,47-37)18-23-9-7-6-8-10-23)12-24(17-34(42)30(37)11-21(3)32(34)41)19-44-31(40)14-25-13-29(43-5)28(39)15-27(25)38/h6-13,15,22,26,30,33,39,42H,1,14,16-19H2,2-5H3/t22-,26+,30-,33-,34-,35-,36+,37-/m1/s1.
What are the key properties of [(1R,2R,6R,10S,11R,13R,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-hydroxy-2-iodo-5-methoxyphenyl)acetate?
[(1R,2R,6R,10S,11R,13R,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-hydroxy-2-iodo-5-methoxyphenyl)acetate has a molecular weight of 754.61 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R,10S,11R,13R,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-hydroxy-2-iodo-5-methoxyphenyl)acetate is sourced from PubChem (CID 44826166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).