[(1S,2R,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3,3a,4,9,10,11-hexaacetyloxy-13-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,7,9,10,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate

C39H50O15 — CID 23642500

IUPAC[(1S,2R,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3,3a,4,9,10,11-hexaacetyloxy-13-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,7,9,10,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
SMILESCC(=O)O/C1=C(\C)[C@@H](O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H](OC(C)=O)[C@]2(OC(C)=O)[C@H](OC(C)=O)/C(C)=C/CC(C)(C)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C39H50O15/c1-19-17-18-38(10,11)36(52-26(8)44)33(49-23(5)41)32(48-22(4)40)20(2)30(46)29-31(53-37(47)28-15-13-12-14-16-28)21(3)35(51-25(7)43)39(29,54-27(9)45)34(19)50-24(6)42/h12-17,21,29-31,33-36,46H,18H2,1-11H3/b19-17+,32-20+/t21-,29+,30-,31+,33+,34-,35+,36+,39-/m1/s1
InChIKeyVHVWVRBTSYPBMM-BRMPENDESA-N
MW758.81 g/mol
LogP4.08
Rot. Bonds8

About [(1S,2R,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3,3a,4,9,10,11-hexaacetyloxy-13-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,7,9,10,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate

[(1S,2R,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3,3a,4,9,10,11-hexaacetyloxy-13-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,7,9,10,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate (PubChem CID 23642500) has the molecular formula C39H50O15 and a molecular weight of 758.81 g/mol. Its IUPAC name is [(1S,2R,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3,3a,4,9,10,11-hexaacetyloxy-13-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,7,9,10,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate.

Molecular Properties

Compound Name[(1S,2R,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3,3a,4,9,10,11-hexaacetyloxy-13-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,7,9,10,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
PubChem CID23642500
Molecular FormulaC39H50O15
Molecular Weight758.81 g/mol
Exact Mass758.31
IUPAC Name[(1S,2R,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3,3a,4,9,10,11-hexaacetyloxy-13-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,7,9,10,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
SMILESCC(=O)O/C1=C(\C)[C@@H](O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H](OC(C)=O)[C@]2(OC(C)=O)[C@H](OC(C)=O)/C(C)=C/CC(C)(C)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C39H50O15/c1-19-17-18-38(10,11)36(52-26(8)44)33(49-23(5)41)32(48-22(4)40)20(2)30(46)29-31(53-37(47)28-15-13-12-14-16-28)21(3)35(51-25(7)43)39(29,54-27(9)45)34(19)50-24(6)42/h12-17,21,29-31,33-36,46H,18H2,1-11H3/b19-17+,32-20+/t21-,29+,30-,31+,33+,34-,35+,36+,39-/m1/s1
InChIKeyVHVWVRBTSYPBMM-BRMPENDESA-N
XLogP4.08
TPSA204.33 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.81
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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,11E,13S,13aS)-3,3a,4,9,10,11-hexaacetyloxy-13-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,7,9,10,13,13a-octahydro-1H-cyclopenta[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,11E,13S,13aS)-3,3a,4,9,10,11-hexaacetyloxy-13-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,7,9,10,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?
The IUPAC name of [(1S,2R,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3,3a,4,9,10,11-hexaacetyloxy-13-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,7,9,10,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate (CID 23642500) is [(1S,2R,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3,3a,4,9,10,11-hexaacetyloxy-13-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,7,9,10,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate.
What is the SMILES notation for [(1S,2R,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3,3a,4,9,10,11-hexaacetyloxy-13-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,7,9,10,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?
The canonical SMILES for [(1S,2R,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3,3a,4,9,10,11-hexaacetyloxy-13-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,7,9,10,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate is CC(=O)O/C1=C(\C)[C@@H](O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H](OC(C)=O)[C@]2(OC(C)=O)[C@H](OC(C)=O)/C(C)=C/CC(C)(C)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2R,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3,3a,4,9,10,11-hexaacetyloxy-13-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,7,9,10,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?
The InChIKey is VHVWVRBTSYPBMM-BRMPENDESA-N. The full InChI is InChI=1S/C39H50O15/c1-19-17-18-38(10,11)36(52-26(8)44)33(49-23(5)41)32(48-22(4)40)20(2)30(46)29-31(53-37(47)28-15-13-12-14-16-28)21(3)35(51-25(7)43)39(29,54-27(9)45)34(19)50-24(6)42/h12-17,21,29-31,33-36,46H,18H2,1-11H3/b19-17+,32-20+/t21-,29+,30-,31+,33+,34-,35+,36+,39-/m1/s1.
What are the key properties of [(1S,2R,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3,3a,4,9,10,11-hexaacetyloxy-13-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,7,9,10,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?
[(1S,2R,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3,3a,4,9,10,11-hexaacetyloxy-13-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,7,9,10,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate has a molecular weight of 758.81 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3,3a,4,9,10,11-hexaacetyloxy-13-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,7,9,10,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate is sourced from PubChem (CID 23642500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).