[(1S,2R,3aR,5S,6E,9S,10R,11R,12S,13Z)-3a,9,10,11-tetraacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate

C35H44O12 — CID 118720045

IUPAC[(1S,2R,3aR,5S,6E,9S,10R,11R,12S,13Z)-3a,9,10,11-tetraacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@H](C)[C@H](OC(=O)c3ccccc3)/C2=C/[C@](C)(O)[C@@H]1OC(C)=O
InChIInChI=1S/C35H44O12/c1-19-15-16-33(7,8)30(44-22(4)37)28(43-21(3)36)31(45-23(5)38)34(9,42)18-26-27(46-32(41)25-13-11-10-12-14-25)20(2)17-35(26,29(19)40)47-24(6)39/h10-16,18-20,27-28,30-31,42H,17H2,1-9H3/b16-15+,26-18-/t19-,20+,27-,28+,30+,31+,34-,35+/m0/s1
InChIKeyMGQBTBLHNLYVIS-OKLLHYPPSA-N
MW656.73 g/mol
LogP3.83
Rot. Bonds6

About [(1S,2R,3aR,5S,6E,9S,10R,11R,12S,13Z)-3a,9,10,11-tetraacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate

[(1S,2R,3aR,5S,6E,9S,10R,11R,12S,13Z)-3a,9,10,11-tetraacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate (PubChem CID 118720045) has the molecular formula C35H44O12 and a molecular weight of 656.73 g/mol. Its IUPAC name is [(1S,2R,3aR,5S,6E,9S,10R,11R,12S,13Z)-3a,9,10,11-tetraacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate.

Molecular Properties

Compound Name[(1S,2R,3aR,5S,6E,9S,10R,11R,12S,13Z)-3a,9,10,11-tetraacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
PubChem CID118720045
Molecular FormulaC35H44O12
Molecular Weight656.73 g/mol
Exact Mass656.28
IUPAC Name[(1S,2R,3aR,5S,6E,9S,10R,11R,12S,13Z)-3a,9,10,11-tetraacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@H](C)[C@H](OC(=O)c3ccccc3)/C2=C/[C@](C)(O)[C@@H]1OC(C)=O
InChIInChI=1S/C35H44O12/c1-19-15-16-33(7,8)30(44-22(4)37)28(43-21(3)36)31(45-23(5)38)34(9,42)18-26-27(46-32(41)25-13-11-10-12-14-25)20(2)17-35(26,29(19)40)47-24(6)39/h10-16,18-20,27-28,30-31,42H,17H2,1-9H3/b16-15+,26-18-/t19-,20+,27-,28+,30+,31+,34-,35+/m0/s1
InChIKeyMGQBTBLHNLYVIS-OKLLHYPPSA-N
XLogP3.83
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.73
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1S,2R,3aR,5S,6E,9S,10R,11R,12S,13Z)-3a,9,10,11-tetraacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3aR,5S,6E,9S,10R,11R,12S,13Z)-3a,9,10,11-tetraacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?
The IUPAC name of [(1S,2R,3aR,5S,6E,9S,10R,11R,12S,13Z)-3a,9,10,11-tetraacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate (CID 118720045) is [(1S,2R,3aR,5S,6E,9S,10R,11R,12S,13Z)-3a,9,10,11-tetraacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate.
What is the SMILES notation for [(1S,2R,3aR,5S,6E,9S,10R,11R,12S,13Z)-3a,9,10,11-tetraacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?
The canonical SMILES for [(1S,2R,3aR,5S,6E,9S,10R,11R,12S,13Z)-3a,9,10,11-tetraacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@H](C)[C@H](OC(=O)c3ccccc3)/C2=C/[C@](C)(O)[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,2R,3aR,5S,6E,9S,10R,11R,12S,13Z)-3a,9,10,11-tetraacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?
The InChIKey is MGQBTBLHNLYVIS-OKLLHYPPSA-N. The full InChI is InChI=1S/C35H44O12/c1-19-15-16-33(7,8)30(44-22(4)37)28(43-21(3)36)31(45-23(5)38)34(9,42)18-26-27(46-32(41)25-13-11-10-12-14-25)20(2)17-35(26,29(19)40)47-24(6)39/h10-16,18-20,27-28,30-31,42H,17H2,1-9H3/b16-15+,26-18-/t19-,20+,27-,28+,30+,31+,34-,35+/m0/s1.
What are the key properties of [(1S,2R,3aR,5S,6E,9S,10R,11R,12S,13Z)-3a,9,10,11-tetraacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?
[(1S,2R,3aR,5S,6E,9S,10R,11R,12S,13Z)-3a,9,10,11-tetraacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate has a molecular weight of 656.73 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3aR,5S,6E,9S,10R,11R,12S,13Z)-3a,9,10,11-tetraacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate is sourced from PubChem (CID 118720045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).