[(1S,2S,3aS,5R,6E,9R,10S,11S,12R,13E)-3a,9,10,11,12-pentaacetyloxy-2-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,3,5,9,10,11-hexahydrocyclopenta[12]annulen-1-yl] benzoate

C37H46O14 — CID 163191395

IUPAC[(1S,2S,3aS,5R,6E,9R,10S,11S,12R,13E)-3a,9,10,11,12-pentaacetyloxy-2-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,3,5,9,10,11-hexahydrocyclopenta[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@](C)(O)[C@@H](OC(=O)c3ccccc3)/C2=C\[C@@](C)(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C37H46O14/c1-20-16-17-34(7,8)31(47-22(3)39)28(46-21(2)38)32(48-23(4)40)36(10,50-24(5)41)18-27-30(49-33(44)26-14-12-11-13-15-26)35(9,45)19-37(27,29(20)43)51-25(6)42/h11-18,20,28,30-32,45H,19H2,1-10H3/b17-16+,27-18+/t20-,28-,30+,31+,32+,35+,36-,37+/m1/s1
InChIKeyZXGXFXYQGFBFDO-UJKYPNHSSA-N
MW714.76 g/mol
LogP3.51
Rot. Bonds7

About [(1S,2S,3aS,5R,6E,9R,10S,11S,12R,13E)-3a,9,10,11,12-pentaacetyloxy-2-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,3,5,9,10,11-hexahydrocyclopenta[12]annulen-1-yl] benzoate

[(1S,2S,3aS,5R,6E,9R,10S,11S,12R,13E)-3a,9,10,11,12-pentaacetyloxy-2-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,3,5,9,10,11-hexahydrocyclopenta[12]annulen-1-yl] benzoate (PubChem CID 163191395) has the molecular formula C37H46O14 and a molecular weight of 714.76 g/mol. Its IUPAC name is [(1S,2S,3aS,5R,6E,9R,10S,11S,12R,13E)-3a,9,10,11,12-pentaacetyloxy-2-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,3,5,9,10,11-hexahydrocyclopenta[12]annulen-1-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3aS,5R,6E,9R,10S,11S,12R,13E)-3a,9,10,11,12-pentaacetyloxy-2-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,3,5,9,10,11-hexahydrocyclopenta[12]annulen-1-yl] benzoate
PubChem CID163191395
Molecular FormulaC37H46O14
Molecular Weight714.76 g/mol
Exact Mass714.29
IUPAC Name[(1S,2S,3aS,5R,6E,9R,10S,11S,12R,13E)-3a,9,10,11,12-pentaacetyloxy-2-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,3,5,9,10,11-hexahydrocyclopenta[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@](C)(O)[C@@H](OC(=O)c3ccccc3)/C2=C\[C@@](C)(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C37H46O14/c1-20-16-17-34(7,8)31(47-22(3)39)28(46-21(2)38)32(48-23(4)40)36(10,50-24(5)41)18-27-30(49-33(44)26-14-12-11-13-15-26)35(9,45)19-37(27,29(20)43)51-25(6)42/h11-18,20,28,30-32,45H,19H2,1-10H3/b17-16+,27-18+/t20-,28-,30+,31+,32+,35+,36-,37+/m1/s1
InChIKeyZXGXFXYQGFBFDO-UJKYPNHSSA-N
XLogP3.51
TPSA195.10 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.76
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1S,2S,3aS,5R,6E,9R,10S,11S,12R,13E)-3a,9,10,11,12-pentaacetyloxy-2-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,3,5,9,10,11-hexahydrocyclopenta[12]annulen-1-yl] benzoate with MolForge

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Related Compounds

(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 73079455
[(1S,2S,3aR,5S,6Z,9S,10S,11S,13R,13aR)-1,3a,9,10,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-11-yl] benzoate
CID 102017565
[(1R,2R,3aS,5R,9R,10R,11R,13S,13aS)-3a,9,10,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
CID 163004863
[(2R,3aR,5S,9S,10S,11S,13aS)-1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate
CID 163087291
[(1R,2R,3aR,5S,6Z,9S,10S,11S,13R,13aS)-1,3a,9,10,11,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] benzoate
CID 102017567
(10,13-diacetyloxy-1-benzoyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl) benzoate
CID 74041564
[(1R,2R,3aR,5S,6E,9S,10S,13S,13aS)-10,13-diacetyloxy-1-benzoyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] benzoate
CID 10009729
[(1R,2R,3aR,5R,6E,10R,11S,13R)-1,3a,10,13-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate
CID 102339563
[(1S,2S,3aS,5S,9R,10R,11R,13aR)-1,2,3a,10-tetraacetyloxy-12-(acetyloxymethyl)-2,5,8,8-tetramethyl-11-(2-methylpropanoyloxy)-4-oxo-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-9-yl] benzoate
CID 162858889
[(1R,2S,3aR,5S,9R,13S,13aS)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
CID 163088285
[(1R,2R,3aR,4R,5S,6E,9S,10R,11S,13R,13aS)-1,2,4,9,10-pentaacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-11-yl] benzoate
CID 11388681
[(2R,3aR,13aS)-2,4,10,11,13-pentaacetyloxy-1-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
CID 138113969

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3aS,5R,6E,9R,10S,11S,12R,13E)-3a,9,10,11,12-pentaacetyloxy-2-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,3,5,9,10,11-hexahydrocyclopenta[12]annulen-1-yl] benzoate?
The IUPAC name of [(1S,2S,3aS,5R,6E,9R,10S,11S,12R,13E)-3a,9,10,11,12-pentaacetyloxy-2-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,3,5,9,10,11-hexahydrocyclopenta[12]annulen-1-yl] benzoate (CID 163191395) is [(1S,2S,3aS,5R,6E,9R,10S,11S,12R,13E)-3a,9,10,11,12-pentaacetyloxy-2-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,3,5,9,10,11-hexahydrocyclopenta[12]annulen-1-yl] benzoate.
What is the SMILES notation for [(1S,2S,3aS,5R,6E,9R,10S,11S,12R,13E)-3a,9,10,11,12-pentaacetyloxy-2-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,3,5,9,10,11-hexahydrocyclopenta[12]annulen-1-yl] benzoate?
The canonical SMILES for [(1S,2S,3aS,5R,6E,9R,10S,11S,12R,13E)-3a,9,10,11,12-pentaacetyloxy-2-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,3,5,9,10,11-hexahydrocyclopenta[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@](C)(O)[C@@H](OC(=O)c3ccccc3)/C2=C\[C@@](C)(OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2S,3aS,5R,6E,9R,10S,11S,12R,13E)-3a,9,10,11,12-pentaacetyloxy-2-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,3,5,9,10,11-hexahydrocyclopenta[12]annulen-1-yl] benzoate?
The InChIKey is ZXGXFXYQGFBFDO-UJKYPNHSSA-N. The full InChI is InChI=1S/C37H46O14/c1-20-16-17-34(7,8)31(47-22(3)39)28(46-21(2)38)32(48-23(4)40)36(10,50-24(5)41)18-27-30(49-33(44)26-14-12-11-13-15-26)35(9,45)19-37(27,29(20)43)51-25(6)42/h11-18,20,28,30-32,45H,19H2,1-10H3/b17-16+,27-18+/t20-,28-,30+,31+,32+,35+,36-,37+/m1/s1.
What are the key properties of [(1S,2S,3aS,5R,6E,9R,10S,11S,12R,13E)-3a,9,10,11,12-pentaacetyloxy-2-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,3,5,9,10,11-hexahydrocyclopenta[12]annulen-1-yl] benzoate?
[(1S,2S,3aS,5R,6E,9R,10S,11S,12R,13E)-3a,9,10,11,12-pentaacetyloxy-2-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,3,5,9,10,11-hexahydrocyclopenta[12]annulen-1-yl] benzoate has a molecular weight of 714.76 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3aS,5R,6E,9R,10S,11S,12R,13E)-3a,9,10,11,12-pentaacetyloxy-2-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,3,5,9,10,11-hexahydrocyclopenta[12]annulen-1-yl] benzoate is sourced from PubChem (CID 163191395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).