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

C37H48O14 — CID 23642499

IUPAC[(1S,2S,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3a,4,9,10,11-pentaacetyloxy-3,13-dihydroxy-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](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/C37H48O14/c1-18-16-17-36(9,10)34(49-24(7)41)31(47-22(5)39)30(46-21(4)38)19(2)28(43)27-29(50-35(45)26-14-12-11-13-15-26)20(3)32(44)37(27,51-25(8)42)33(18)48-23(6)40/h11-16,20,27-29,31-34,43-44H,17H2,1-10H3/b18-16+,30-19+/t20-,27+,28-,29+,31+,32+,33-,34+,37+/m1/s1
InChIKeyWOCBVRWGOSYWRB-VZDCZICLSA-N
MW716.78 g/mol
LogP3.51
Rot. Bonds7

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

[(1S,2S,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3a,4,9,10,11-pentaacetyloxy-3,13-dihydroxy-2,5,8,8,12-pentamethyl-2,3,4,7,9,10,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate (PubChem CID 23642499) has the molecular formula C37H48O14 and a molecular weight of 716.78 g/mol. Its IUPAC name is [(1S,2S,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3a,4,9,10,11-pentaacetyloxy-3,13-dihydroxy-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,2S,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3a,4,9,10,11-pentaacetyloxy-3,13-dihydroxy-2,5,8,8,12-pentamethyl-2,3,4,7,9,10,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
PubChem CID23642499
Molecular FormulaC37H48O14
Molecular Weight716.78 g/mol
Exact Mass716.30
IUPAC Name[(1S,2S,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3a,4,9,10,11-pentaacetyloxy-3,13-dihydroxy-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](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/C37H48O14/c1-18-16-17-36(9,10)34(49-24(7)41)31(47-22(5)39)30(46-21(4)38)19(2)28(43)27-29(50-35(45)26-14-12-11-13-15-26)20(3)32(44)37(27,51-25(8)42)33(18)48-23(6)40/h11-16,20,27-29,31-34,43-44H,17H2,1-10H3/b18-16+,30-19+/t20-,27+,28-,29+,31+,32+,33-,34+,37+/m1/s1
InChIKeyWOCBVRWGOSYWRB-VZDCZICLSA-N
XLogP3.51
TPSA198.26 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.78
LogP ≤ 53.51
H-Bond Donors ≤ 52
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,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3a,4,9,10,11-pentaacetyloxy-3,13-dihydroxy-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,2S,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3a,4,9,10,11-pentaacetyloxy-3,13-dihydroxy-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,2S,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3a,4,9,10,11-pentaacetyloxy-3,13-dihydroxy-2,5,8,8,12-pentamethyl-2,3,4,7,9,10,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate (CID 23642499) is [(1S,2S,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3a,4,9,10,11-pentaacetyloxy-3,13-dihydroxy-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,2S,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3a,4,9,10,11-pentaacetyloxy-3,13-dihydroxy-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,2S,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3a,4,9,10,11-pentaacetyloxy-3,13-dihydroxy-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](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,2S,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3a,4,9,10,11-pentaacetyloxy-3,13-dihydroxy-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 WOCBVRWGOSYWRB-VZDCZICLSA-N. The full InChI is InChI=1S/C37H48O14/c1-18-16-17-36(9,10)34(49-24(7)41)31(47-22(5)39)30(46-21(4)38)19(2)28(43)27-29(50-35(45)26-14-12-11-13-15-26)20(3)32(44)37(27,51-25(8)42)33(18)48-23(6)40/h11-16,20,27-29,31-34,43-44H,17H2,1-10H3/b18-16+,30-19+/t20-,27+,28-,29+,31+,32+,33-,34+,37+/m1/s1.
What are the key properties of [(1S,2S,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3a,4,9,10,11-pentaacetyloxy-3,13-dihydroxy-2,5,8,8,12-pentamethyl-2,3,4,7,9,10,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?
[(1S,2S,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3a,4,9,10,11-pentaacetyloxy-3,13-dihydroxy-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 716.78 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3a,4,9,10,11-pentaacetyloxy-3,13-dihydroxy-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 23642499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).