[(1R,2R,6R,10S,11S,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-acetyloxy-2-(131I)iodo-5-methoxyphenyl)acetate

C39H41IO10 — CID 22610548

IUPAC[(1R,2R,6R,10S,11S,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-acetyloxy-2-(131I)iodo-5-methoxyphenyl)acetate
SMILESC=C(C)[C@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@H]1[C@@H]3C=C(COC(=O)Cc1cc(OC)c(OC(C)=O)cc1[131I])C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIInChI=1S/C39H41IO10/c1-21(2)37-17-23(4)39-28(35(37)48-38(49-37,50-39)19-25-10-8-7-9-11-25)13-26(18-36(44)32(39)12-22(3)34(36)43)20-46-33(42)15-27-14-30(45-6)31(16-29(27)40)47-24(5)41/h7-14,16,23,28,32,35,44H,1,15,17-20H2,2-6H3/t23-,28+,32-,35+,36-,37-,38?,39-/m1/s1/i40+4
InChIKeyICTJNUKLXZURMF-MPRKVWJVSA-N
MW800.65 g/mol
LogP5.57
Rot. Bonds9

About [(1R,2R,6R,10S,11S,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-acetyloxy-2-(131I)iodo-5-methoxyphenyl)acetate

[(1R,2R,6R,10S,11S,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-acetyloxy-2-(131I)iodo-5-methoxyphenyl)acetate (PubChem CID 22610548) has the molecular formula C39H41IO10 and a molecular weight of 800.65 g/mol. Its IUPAC name is [(1R,2R,6R,10S,11S,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-acetyloxy-2-(131I)iodo-5-methoxyphenyl)acetate.

Molecular Properties

Compound Name[(1R,2R,6R,10S,11S,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-acetyloxy-2-(131I)iodo-5-methoxyphenyl)acetate
PubChem CID22610548
Molecular FormulaC39H41IO10
Molecular Weight800.65 g/mol
Exact Mass800.18
IUPAC Name[(1R,2R,6R,10S,11S,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-acetyloxy-2-(131I)iodo-5-methoxyphenyl)acetate
SMILESC=C(C)[C@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@H]1[C@@H]3C=C(COC(=O)Cc1cc(OC)c(OC(C)=O)cc1[131I])C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIInChI=1S/C39H41IO10/c1-21(2)37-17-23(4)39-28(35(37)48-38(49-37,50-39)19-25-10-8-7-9-11-25)13-26(18-36(44)32(39)12-22(3)34(36)43)20-46-33(42)15-27-14-30(45-6)31(16-29(27)40)47-24(5)41/h7-14,16,23,28,32,35,44H,1,15,17-20H2,2-6H3/t23-,28+,32-,35+,36-,37-,38?,39-/m1/s1/i40+4
InChIKeyICTJNUKLXZURMF-MPRKVWJVSA-N
XLogP5.57
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.65
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,2R,6R,10S,11S,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-acetyloxy-2-(131I)iodo-5-methoxyphenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,10S,11S,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-acetyloxy-2-(131I)iodo-5-methoxyphenyl)acetate?
The IUPAC name of [(1R,2R,6R,10S,11S,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-acetyloxy-2-(131I)iodo-5-methoxyphenyl)acetate (CID 22610548) is [(1R,2R,6R,10S,11S,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-acetyloxy-2-(131I)iodo-5-methoxyphenyl)acetate.
What is the SMILES notation for [(1R,2R,6R,10S,11S,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-acetyloxy-2-(131I)iodo-5-methoxyphenyl)acetate?
The canonical SMILES for [(1R,2R,6R,10S,11S,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-acetyloxy-2-(131I)iodo-5-methoxyphenyl)acetate is C=C(C)[C@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@H]1[C@@H]3C=C(COC(=O)Cc1cc(OC)c(OC(C)=O)cc1[131I])C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2.
What is the InChIKey of [(1R,2R,6R,10S,11S,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-acetyloxy-2-(131I)iodo-5-methoxyphenyl)acetate?
The InChIKey is ICTJNUKLXZURMF-MPRKVWJVSA-N. The full InChI is InChI=1S/C39H41IO10/c1-21(2)37-17-23(4)39-28(35(37)48-38(49-37,50-39)19-25-10-8-7-9-11-25)13-26(18-36(44)32(39)12-22(3)34(36)43)20-46-33(42)15-27-14-30(45-6)31(16-29(27)40)47-24(5)41/h7-14,16,23,28,32,35,44H,1,15,17-20H2,2-6H3/t23-,28+,32-,35+,36-,37-,38?,39-/m1/s1/i40+4.
What are the key properties of [(1R,2R,6R,10S,11S,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-acetyloxy-2-(131I)iodo-5-methoxyphenyl)acetate?
[(1R,2R,6R,10S,11S,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-acetyloxy-2-(131I)iodo-5-methoxyphenyl)acetate has a molecular weight of 800.65 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R,10S,11S,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-acetyloxy-2-(131I)iodo-5-methoxyphenyl)acetate is sourced from PubChem (CID 22610548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).