[(1S,2R,3aR,4R,6E,11R,12E,13aS)-3a,4-diacetyloxy-1-benzoyloxy-12-(hydroxymethyl)-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate

C38H44O10 — CID 162959697

IUPAC[(1S,2R,3aR,4R,6E,11R,12E,13aS)-3a,4-diacetyloxy-1-benzoyloxy-12-(hydroxymethyl)-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate
SMILESCC(=O)O[C@@H]1C(C)/C=C/C(C)(C)C(=O)C[C@@H](OC(=O)c2ccccc2)/C(CO)=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@H](C)C[C@]12OC(C)=O
InChIInChI=1S/C38H44O10/c1-23-17-18-37(5,6)32(42)20-31(46-35(43)27-13-9-7-10-14-27)29(22-39)19-30-33(47-36(44)28-15-11-8-12-16-28)24(2)21-38(30,48-26(4)41)34(23)45-25(3)40/h7-19,23-24,30-31,33-34,39H,20-22H2,1-6H3/b18-17+,29-19+/t23?,24-,30+,31-,33+,34-,38-/m1/s1
InChIKeyADONXPDCJFWYAQ-XLTDOXTRSA-N
MW660.76 g/mol
LogP5.44
Rot. Bonds7

About [(1S,2R,3aR,4R,6E,11R,12E,13aS)-3a,4-diacetyloxy-1-benzoyloxy-12-(hydroxymethyl)-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate

[(1S,2R,3aR,4R,6E,11R,12E,13aS)-3a,4-diacetyloxy-1-benzoyloxy-12-(hydroxymethyl)-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate (PubChem CID 162959697) has the molecular formula C38H44O10 and a molecular weight of 660.76 g/mol. Its IUPAC name is [(1S,2R,3aR,4R,6E,11R,12E,13aS)-3a,4-diacetyloxy-1-benzoyloxy-12-(hydroxymethyl)-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate.

Molecular Properties

Compound Name[(1S,2R,3aR,4R,6E,11R,12E,13aS)-3a,4-diacetyloxy-1-benzoyloxy-12-(hydroxymethyl)-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate
PubChem CID162959697
Molecular FormulaC38H44O10
Molecular Weight660.76 g/mol
Exact Mass660.29
IUPAC Name[(1S,2R,3aR,4R,6E,11R,12E,13aS)-3a,4-diacetyloxy-1-benzoyloxy-12-(hydroxymethyl)-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate
SMILESCC(=O)O[C@@H]1C(C)/C=C/C(C)(C)C(=O)C[C@@H](OC(=O)c2ccccc2)/C(CO)=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@H](C)C[C@]12OC(C)=O
InChIInChI=1S/C38H44O10/c1-23-17-18-37(5,6)32(42)20-31(46-35(43)27-13-9-7-10-14-27)29(22-39)19-30-33(47-36(44)28-15-11-8-12-16-28)24(2)21-38(30,48-26(4)41)34(23)45-25(3)40/h7-19,23-24,30-31,33-34,39H,20-22H2,1-6H3/b18-17+,29-19+/t23?,24-,30+,31-,33+,34-,38-/m1/s1
InChIKeyADONXPDCJFWYAQ-XLTDOXTRSA-N
XLogP5.44
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.76
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,2R,3aR,4R,6E,11R,12E,13aS)-3a,4-diacetyloxy-1-benzoyloxy-12-(hydroxymethyl)-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate with MolForge

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Related Compounds

[(1S,2S,3aR,4R,5S,11R,13aS)-3a,4-diacetyloxy-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
CID 162979723
[(1S,2S,3aR,4R,5S,6E,11R,12E,13aS)-3a,4-diacetyloxy-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
CID 15628004
(3a,4-diacetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl) pyridine-3-carboxylate
CID 162949486
[(1S,2R,3aR,4R,5R,11R,13aS)-3a,11-diacetyloxy-4-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
CID 163021049
[(1S,2R,3aR,4R,5R,11R,13aS)-3a-acetyloxy-4,11-dihydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
CID 163074603
(3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) benzoate
CID 78075281
[(1S,2S,3aR,4S,5R,11R,13aS)-3a,4,11-triacetyloxy-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] 2-phenylacetate
CID 162849828
[(1S,2S,3aR,4S,5S,11R,13aS)-4-acetyloxy-3a,11-dihydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
CID 162993741
[(1S,2R,3aR,5R,11R,13aS)-3a-acetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate
CID 162948940
[(1S,2R,3aR,4S,5Z,7S,11S,12E,13aS)-3a,4,11-triacetyloxy-7-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,7,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
CID 162871631
[(1S,2R,3aR,5R,11R,13aS)-3a-acetyloxy-11-hydroxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
CID 162859362
(3a-acetyloxy-11-hydroxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl) benzoate
CID 162859360

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3aR,4R,6E,11R,12E,13aS)-3a,4-diacetyloxy-1-benzoyloxy-12-(hydroxymethyl)-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate?
The IUPAC name of [(1S,2R,3aR,4R,6E,11R,12E,13aS)-3a,4-diacetyloxy-1-benzoyloxy-12-(hydroxymethyl)-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate (CID 162959697) is [(1S,2R,3aR,4R,6E,11R,12E,13aS)-3a,4-diacetyloxy-1-benzoyloxy-12-(hydroxymethyl)-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate.
What is the SMILES notation for [(1S,2R,3aR,4R,6E,11R,12E,13aS)-3a,4-diacetyloxy-1-benzoyloxy-12-(hydroxymethyl)-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate?
The canonical SMILES for [(1S,2R,3aR,4R,6E,11R,12E,13aS)-3a,4-diacetyloxy-1-benzoyloxy-12-(hydroxymethyl)-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate is CC(=O)O[C@@H]1C(C)/C=C/C(C)(C)C(=O)C[C@@H](OC(=O)c2ccccc2)/C(CO)=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@H](C)C[C@]12OC(C)=O.
What is the InChIKey of [(1S,2R,3aR,4R,6E,11R,12E,13aS)-3a,4-diacetyloxy-1-benzoyloxy-12-(hydroxymethyl)-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate?
The InChIKey is ADONXPDCJFWYAQ-XLTDOXTRSA-N. The full InChI is InChI=1S/C38H44O10/c1-23-17-18-37(5,6)32(42)20-31(46-35(43)27-13-9-7-10-14-27)29(22-39)19-30-33(47-36(44)28-15-11-8-12-16-28)24(2)21-38(30,48-26(4)41)34(23)45-25(3)40/h7-19,23-24,30-31,33-34,39H,20-22H2,1-6H3/b18-17+,29-19+/t23?,24-,30+,31-,33+,34-,38-/m1/s1.
What are the key properties of [(1S,2R,3aR,4R,6E,11R,12E,13aS)-3a,4-diacetyloxy-1-benzoyloxy-12-(hydroxymethyl)-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate?
[(1S,2R,3aR,4R,6E,11R,12E,13aS)-3a,4-diacetyloxy-1-benzoyloxy-12-(hydroxymethyl)-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate has a molecular weight of 660.76 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3aR,4R,6E,11R,12E,13aS)-3a,4-diacetyloxy-1-benzoyloxy-12-(hydroxymethyl)-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate is sourced from PubChem (CID 162959697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).