[(1R,2S,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(4-phenylphenyl)acetate

C53H52O6 — CID 70805599

IUPAC[(1R,2S,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(4-phenylphenyl)acetate
SMILESCC1=C[C@@H]2C(O)(CC(COC(c3ccccc3)(c3ccccc3)c3ccccc3)=CC3C4C(C)(C)[C@]4(OC(=O)Cc4ccc(-c5ccccc5)cc4)C[C@@H](C)[C@@]32O)C1=O
InChIInChI=1S/C53H52O6/c1-35-29-45-50(56,48(35)55)33-38(34-58-53(41-19-11-6-12-20-41,42-21-13-7-14-22-42)43-23-15-8-16-24-43)30-44-47-49(3,4)51(47,32-36(2)52(44,45)57)59-46(54)31-37-25-27-40(28-26-37)39-17-9-5-10-18-39/h5-30,36,44-45,47,56-57H,31-34H2,1-4H3/t36-,44?,45-,47?,50?,51+,52-/m1/s1
InChIKeyWTMBOBYXUTYMOH-YPXWOXJTSA-N
MW784.99 g/mol
LogP9.44
Rot. Bonds10

About [(1R,2S,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(4-phenylphenyl)acetate

[(1R,2S,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(4-phenylphenyl)acetate (PubChem CID 70805599) has the molecular formula C53H52O6 and a molecular weight of 784.99 g/mol. Its IUPAC name is [(1R,2S,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(4-phenylphenyl)acetate.

Molecular Properties

Compound Name[(1R,2S,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(4-phenylphenyl)acetate
PubChem CID70805599
Molecular FormulaC53H52O6
Molecular Weight784.99 g/mol
Exact Mass784.38
IUPAC Name[(1R,2S,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(4-phenylphenyl)acetate
SMILESCC1=C[C@@H]2C(O)(CC(COC(c3ccccc3)(c3ccccc3)c3ccccc3)=CC3C4C(C)(C)[C@]4(OC(=O)Cc4ccc(-c5ccccc5)cc4)C[C@@H](C)[C@@]32O)C1=O
InChIInChI=1S/C53H52O6/c1-35-29-45-50(56,48(35)55)33-38(34-58-53(41-19-11-6-12-20-41,42-21-13-7-14-22-42)43-23-15-8-16-24-43)30-44-47-49(3,4)51(47,32-36(2)52(44,45)57)59-46(54)31-37-25-27-40(28-26-37)39-17-9-5-10-18-39/h5-30,36,44-45,47,56-57H,31-34H2,1-4H3/t36-,44?,45-,47?,50?,51+,52-/m1/s1
InChIKeyWTMBOBYXUTYMOH-YPXWOXJTSA-N
XLogP9.44
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.99
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2S,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(4-phenylphenyl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(4-phenylphenyl)acetate?
The IUPAC name of [(1R,2S,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(4-phenylphenyl)acetate (CID 70805599) is [(1R,2S,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(4-phenylphenyl)acetate.
What is the SMILES notation for [(1R,2S,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(4-phenylphenyl)acetate?
The canonical SMILES for [(1R,2S,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(4-phenylphenyl)acetate is CC1=C[C@@H]2C(O)(CC(COC(c3ccccc3)(c3ccccc3)c3ccccc3)=CC3C4C(C)(C)[C@]4(OC(=O)Cc4ccc(-c5ccccc5)cc4)C[C@@H](C)[C@@]32O)C1=O.
What is the InChIKey of [(1R,2S,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(4-phenylphenyl)acetate?
The InChIKey is WTMBOBYXUTYMOH-YPXWOXJTSA-N. The full InChI is InChI=1S/C53H52O6/c1-35-29-45-50(56,48(35)55)33-38(34-58-53(41-19-11-6-12-20-41,42-21-13-7-14-22-42)43-23-15-8-16-24-43)30-44-47-49(3,4)51(47,32-36(2)52(44,45)57)59-46(54)31-37-25-27-40(28-26-37)39-17-9-5-10-18-39/h5-30,36,44-45,47,56-57H,31-34H2,1-4H3/t36-,44?,45-,47?,50?,51+,52-/m1/s1.
What are the key properties of [(1R,2S,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(4-phenylphenyl)acetate?
[(1R,2S,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(4-phenylphenyl)acetate has a molecular weight of 784.99 g/mol, XLogP of 9.44, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(4-phenylphenyl)acetate is sourced from PubChem (CID 70805599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).