[(1S,2R,3S,3aS,4R,5E,9R,10R,12Z,13aS)-3,3a,4,9,10-pentaacetyloxy-2,5,8,8,12-pentamethyl-11-oxo-1,2,3,4,7,9,10,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate

C37H46O13 — CID 23642498

IUPAC[(1S,2R,3S,3aS,4R,5E,9R,10R,12Z,13aS)-3,3a,4,9,10-pentaacetyloxy-2,5,8,8,12-pentamethyl-11-oxo-1,2,3,4,7,9,10,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
SMILESCC(=O)O[C@@H]1/C(C)=C/CC(C)(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)/C(C)=C\[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H](OC(C)=O)[C@]12OC(C)=O
InChIInChI=1S/C37H46O13/c1-19-16-17-36(9,10)34(48-25(7)41)31(45-22(4)38)29(43)20(2)18-28-30(49-35(44)27-14-12-11-13-15-27)21(3)33(47-24(6)40)37(28,50-26(8)42)32(19)46-23(5)39/h11-16,18,21,28,30-34H,17H2,1-10H3/b19-16+,20-18-/t21-,28+,30+,31+,32-,33+,34+,37-/m1/s1
InChIKeyRUZCYGWELNHHAC-WNLBJZPJSA-N
MW698.76 g/mol
LogP4.40
Rot. Bonds7

About [(1S,2R,3S,3aS,4R,5E,9R,10R,12Z,13aS)-3,3a,4,9,10-pentaacetyloxy-2,5,8,8,12-pentamethyl-11-oxo-1,2,3,4,7,9,10,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate

[(1S,2R,3S,3aS,4R,5E,9R,10R,12Z,13aS)-3,3a,4,9,10-pentaacetyloxy-2,5,8,8,12-pentamethyl-11-oxo-1,2,3,4,7,9,10,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate (PubChem CID 23642498) has the molecular formula C37H46O13 and a molecular weight of 698.76 g/mol. Its IUPAC name is [(1S,2R,3S,3aS,4R,5E,9R,10R,12Z,13aS)-3,3a,4,9,10-pentaacetyloxy-2,5,8,8,12-pentamethyl-11-oxo-1,2,3,4,7,9,10,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate.

Molecular Properties

Compound Name[(1S,2R,3S,3aS,4R,5E,9R,10R,12Z,13aS)-3,3a,4,9,10-pentaacetyloxy-2,5,8,8,12-pentamethyl-11-oxo-1,2,3,4,7,9,10,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
PubChem CID23642498
Molecular FormulaC37H46O13
Molecular Weight698.76 g/mol
Exact Mass698.29
IUPAC Name[(1S,2R,3S,3aS,4R,5E,9R,10R,12Z,13aS)-3,3a,4,9,10-pentaacetyloxy-2,5,8,8,12-pentamethyl-11-oxo-1,2,3,4,7,9,10,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
SMILESCC(=O)O[C@@H]1/C(C)=C/CC(C)(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)/C(C)=C\[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H](OC(C)=O)[C@]12OC(C)=O
InChIInChI=1S/C37H46O13/c1-19-16-17-36(9,10)34(48-25(7)41)31(45-22(4)38)29(43)20(2)18-28-30(49-35(44)27-14-12-11-13-15-27)21(3)33(47-24(6)40)37(28,50-26(8)42)32(19)46-23(5)39/h11-16,18,21,28,30-34H,17H2,1-10H3/b19-16+,20-18-/t21-,28+,30+,31+,32-,33+,34+,37-/m1/s1
InChIKeyRUZCYGWELNHHAC-WNLBJZPJSA-N
XLogP4.40
TPSA174.87 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.76
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,3aS,4R,5E,9R,10R,12Z,13aS)-3,3a,4,9,10-pentaacetyloxy-2,5,8,8,12-pentamethyl-11-oxo-1,2,3,4,7,9,10,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,3aS,4R,5E,9R,10R,12Z,13aS)-3,3a,4,9,10-pentaacetyloxy-2,5,8,8,12-pentamethyl-11-oxo-1,2,3,4,7,9,10,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate?
The IUPAC name of [(1S,2R,3S,3aS,4R,5E,9R,10R,12Z,13aS)-3,3a,4,9,10-pentaacetyloxy-2,5,8,8,12-pentamethyl-11-oxo-1,2,3,4,7,9,10,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate (CID 23642498) is [(1S,2R,3S,3aS,4R,5E,9R,10R,12Z,13aS)-3,3a,4,9,10-pentaacetyloxy-2,5,8,8,12-pentamethyl-11-oxo-1,2,3,4,7,9,10,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate.
What is the SMILES notation for [(1S,2R,3S,3aS,4R,5E,9R,10R,12Z,13aS)-3,3a,4,9,10-pentaacetyloxy-2,5,8,8,12-pentamethyl-11-oxo-1,2,3,4,7,9,10,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate?
The canonical SMILES for [(1S,2R,3S,3aS,4R,5E,9R,10R,12Z,13aS)-3,3a,4,9,10-pentaacetyloxy-2,5,8,8,12-pentamethyl-11-oxo-1,2,3,4,7,9,10,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate is CC(=O)O[C@@H]1/C(C)=C/CC(C)(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)/C(C)=C\[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H](OC(C)=O)[C@]12OC(C)=O.
What is the InChIKey of [(1S,2R,3S,3aS,4R,5E,9R,10R,12Z,13aS)-3,3a,4,9,10-pentaacetyloxy-2,5,8,8,12-pentamethyl-11-oxo-1,2,3,4,7,9,10,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate?
The InChIKey is RUZCYGWELNHHAC-WNLBJZPJSA-N. The full InChI is InChI=1S/C37H46O13/c1-19-16-17-36(9,10)34(48-25(7)41)31(45-22(4)38)29(43)20(2)18-28-30(49-35(44)27-14-12-11-13-15-27)21(3)33(47-24(6)40)37(28,50-26(8)42)32(19)46-23(5)39/h11-16,18,21,28,30-34H,17H2,1-10H3/b19-16+,20-18-/t21-,28+,30+,31+,32-,33+,34+,37-/m1/s1.
What are the key properties of [(1S,2R,3S,3aS,4R,5E,9R,10R,12Z,13aS)-3,3a,4,9,10-pentaacetyloxy-2,5,8,8,12-pentamethyl-11-oxo-1,2,3,4,7,9,10,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate?
[(1S,2R,3S,3aS,4R,5E,9R,10R,12Z,13aS)-3,3a,4,9,10-pentaacetyloxy-2,5,8,8,12-pentamethyl-11-oxo-1,2,3,4,7,9,10,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate has a molecular weight of 698.76 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,3aS,4R,5E,9R,10R,12Z,13aS)-3,3a,4,9,10-pentaacetyloxy-2,5,8,8,12-pentamethyl-11-oxo-1,2,3,4,7,9,10,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate is sourced from PubChem (CID 23642498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).