[(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

C33H42O10 — CID 162871631

IUPAC[(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
SMILESCC(=O)O[C@H]1CC(=O)C(C)(C)[C@@H](O)/C=C(/C)[C@H](OC(C)=O)[C@@]2(OC(C)=O)C[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2/C=C/1C
InChIInChI=1S/C33H42O10/c1-18-14-25-29(42-31(39)24-12-10-9-11-13-24)20(3)17-33(25,43-23(6)36)30(41-22(5)35)19(2)15-27(37)32(7,8)28(38)16-26(18)40-21(4)34/h9-15,20,25-27,29-30,37H,16-17H2,1-8H3/b18-14+,19-15-/t20-,25+,26+,27+,29+,30+,33-/m1/s1
InChIKeyRWZRNGOVGSXIQY-QYWPRYCRSA-N
MW598.69 g/mol
LogP4.29
Rot. Bonds5

About [(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

[(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 (PubChem CID 162871631) has the molecular formula C33H42O10 and a molecular weight of 598.69 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162871631
Molecular FormulaC33H42O10
Molecular Weight598.69 g/mol
Exact Mass598.28
IUPAC Name[(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
SMILESCC(=O)O[C@H]1CC(=O)C(C)(C)[C@@H](O)/C=C(/C)[C@H](OC(C)=O)[C@@]2(OC(C)=O)C[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2/C=C/1C
InChIInChI=1S/C33H42O10/c1-18-14-25-29(42-31(39)24-12-10-9-11-13-24)20(3)17-33(25,43-23(6)36)30(41-22(5)35)19(2)15-27(37)32(7,8)28(38)16-26(18)40-21(4)34/h9-15,20,25-27,29-30,37H,16-17H2,1-8H3/b18-14+,19-15-/t20-,25+,26+,27+,29+,30+,33-/m1/s1
InChIKeyRWZRNGOVGSXIQY-QYWPRYCRSA-N
XLogP4.29
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.69
LogP ≤ 54.29
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,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 with MolForge

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Related Compounds

[(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
(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-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
[(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
[(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,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
(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
[(1R,3Z,5R,7R,9R,10Z,12S,13S,14R)-9-acetyloxy-1-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] benzoate
CID 162963652
[(1R,9R,13S,14R)-9-acetyloxy-1-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] benzoate
CID 171129643
[(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,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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1CC(=O)C(C)(C)[C@@H](O)/C=C(/C)[C@H](OC(C)=O)[C@@]2(OC(C)=O)C[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2/C=C/1C.
What is the InChIKey of [(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?
The InChIKey is RWZRNGOVGSXIQY-QYWPRYCRSA-N. The full InChI is InChI=1S/C33H42O10/c1-18-14-25-29(42-31(39)24-12-10-9-11-13-24)20(3)17-33(25,43-23(6)36)30(41-22(5)35)19(2)15-27(37)32(7,8)28(38)16-26(18)40-21(4)34/h9-15,20,25-27,29-30,37H,16-17H2,1-8H3/b18-14+,19-15-/t20-,25+,26+,27+,29+,30+,33-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 598.69 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162871631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).