[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate

C36H46O12 — CID 10652058

IUPAC[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate
SMILESCCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@@]3(COC(C)=O)[C@@H]([C@@H]4[C@H](C[C@H]3OC(C)=O)C4(C)C)[C@](C)(OC(C)=O)C(=O)[C@@]2(O)C[C@@H]1C
InChIInChI=1S/C36H46O12/c1-9-25(40)46-28-18(2)16-36(43)27(28)30(47-31(41)22-13-11-10-12-14-22)35(17-44-19(3)37)24(45-20(4)38)15-23-26(33(23,6)7)29(35)34(8,32(36)42)48-21(5)39/h10-14,18,23-24,26-30,43H,9,15-17H2,1-8H3/t18-,23-,24+,26-,27+,28-,29-,30+,34-,35+,36+/m0/s1
InChIKeyXCYFSKKZKGHHRG-BZCIOZDJSA-N
MW670.75 g/mol
LogP3.60
Rot. Bonds8

About [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate

[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate (PubChem CID 10652058) has the molecular formula C36H46O12 and a molecular weight of 670.75 g/mol. Its IUPAC name is [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate.

Molecular Properties

Compound Name[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate
PubChem CID10652058
Molecular FormulaC36H46O12
Molecular Weight670.75 g/mol
Exact Mass670.30
IUPAC Name[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate
SMILESCCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@@]3(COC(C)=O)[C@@H]([C@@H]4[C@H](C[C@H]3OC(C)=O)C4(C)C)[C@](C)(OC(C)=O)C(=O)[C@@]2(O)C[C@@H]1C
InChIInChI=1S/C36H46O12/c1-9-25(40)46-28-18(2)16-36(43)27(28)30(47-31(41)22-13-11-10-12-14-22)35(17-44-19(3)37)24(45-20(4)38)15-23-26(33(23,6)7)29(35)34(8,32(36)42)48-21(5)39/h10-14,18,23-24,26-30,43H,9,15-17H2,1-8H3/t18-,23-,24+,26-,27+,28-,29-,30+,34-,35+,36+/m0/s1
InChIKeyXCYFSKKZKGHHRG-BZCIOZDJSA-N
XLogP3.60
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.75
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate?
The IUPAC name of [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate (CID 10652058) is [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate.
What is the SMILES notation for [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate?
The canonical SMILES for [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate is CCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@@]3(COC(C)=O)[C@@H]([C@@H]4[C@H](C[C@H]3OC(C)=O)C4(C)C)[C@](C)(OC(C)=O)C(=O)[C@@]2(O)C[C@@H]1C.
What is the InChIKey of [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate?
The InChIKey is XCYFSKKZKGHHRG-BZCIOZDJSA-N. The full InChI is InChI=1S/C36H46O12/c1-9-25(40)46-28-18(2)16-36(43)27(28)30(47-31(41)22-13-11-10-12-14-22)35(17-44-19(3)37)24(45-20(4)38)15-23-26(33(23,6)7)29(35)34(8,32(36)42)48-21(5)39/h10-14,18,23-24,26-30,43H,9,15-17H2,1-8H3/t18-,23-,24+,26-,27+,28-,29-,30+,34-,35+,36+/m0/s1.
What are the key properties of [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate?
[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate has a molecular weight of 670.75 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate is sourced from PubChem (CID 10652058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).