[(1R,2R,3aR,5S,6E,10S,11S,13R,13aS)-1,2,3a,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] benzoate

C37H44O14 — CID 6480326

IUPAC[(1R,2R,3aR,5S,6E,10S,11S,13R,13aS)-1,2,3a,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] benzoate
SMILESC=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C37H44O14/c1-19-16-17-35(8,9)32(44)30(49-34(45)26-14-12-11-13-15-26)29(47-22(4)39)20(2)28(46-21(3)38)27-33(48-23(5)40)36(10,50-24(6)41)18-37(27,31(19)43)51-25(7)42/h11-17,19,27-30,33H,2,18H2,1,3-10H3/b17-16+/t19-,27-,28-,29-,30-,33+,36+,37+/m0/s1
InChIKeyDIRGAGXDBYDWQB-BBJURYJCSA-N
MW712.75 g/mol
LogP3.58
Rot. Bonds7

About [(1R,2R,3aR,5S,6E,10S,11S,13R,13aS)-1,2,3a,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] benzoate

[(1R,2R,3aR,5S,6E,10S,11S,13R,13aS)-1,2,3a,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] benzoate (PubChem CID 6480326) has the molecular formula C37H44O14 and a molecular weight of 712.75 g/mol. Its IUPAC name is [(1R,2R,3aR,5S,6E,10S,11S,13R,13aS)-1,2,3a,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] benzoate.

Molecular Properties

Compound Name[(1R,2R,3aR,5S,6E,10S,11S,13R,13aS)-1,2,3a,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] benzoate
PubChem CID6480326
Molecular FormulaC37H44O14
Molecular Weight712.75 g/mol
Exact Mass712.27
IUPAC Name[(1R,2R,3aR,5S,6E,10S,11S,13R,13aS)-1,2,3a,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] benzoate
SMILESC=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C37H44O14/c1-19-16-17-35(8,9)32(44)30(49-34(45)26-14-12-11-13-15-26)29(47-22(4)39)20(2)28(46-21(3)38)27-33(48-23(5)40)36(10,50-24(6)41)18-37(27,31(19)43)51-25(7)42/h11-17,19,27-30,33H,2,18H2,1,3-10H3/b17-16+/t19-,27-,28-,29-,30-,33+,36+,37+/m0/s1
InChIKeyDIRGAGXDBYDWQB-BBJURYJCSA-N
XLogP3.58
TPSA191.94 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.75
LogP ≤ 53.58
H-Bond Donors ≤ 50
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 [(1R,2R,3aR,5S,6E,10S,11S,13R,13aS)-1,2,3a,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3aR,5S,6E,10S,11S,13R,13aS)-1,2,3a,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] benzoate?
The IUPAC name of [(1R,2R,3aR,5S,6E,10S,11S,13R,13aS)-1,2,3a,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] benzoate (CID 6480326) is [(1R,2R,3aR,5S,6E,10S,11S,13R,13aS)-1,2,3a,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] benzoate.
What is the SMILES notation for [(1R,2R,3aR,5S,6E,10S,11S,13R,13aS)-1,2,3a,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] benzoate?
The canonical SMILES for [(1R,2R,3aR,5S,6E,10S,11S,13R,13aS)-1,2,3a,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] benzoate is C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2R,3aR,5S,6E,10S,11S,13R,13aS)-1,2,3a,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] benzoate?
The InChIKey is DIRGAGXDBYDWQB-BBJURYJCSA-N. The full InChI is InChI=1S/C37H44O14/c1-19-16-17-35(8,9)32(44)30(49-34(45)26-14-12-11-13-15-26)29(47-22(4)39)20(2)28(46-21(3)38)27-33(48-23(5)40)36(10,50-24(6)41)18-37(27,31(19)43)51-25(7)42/h11-17,19,27-30,33H,2,18H2,1,3-10H3/b17-16+/t19-,27-,28-,29-,30-,33+,36+,37+/m0/s1.
What are the key properties of [(1R,2R,3aR,5S,6E,10S,11S,13R,13aS)-1,2,3a,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] benzoate?
[(1R,2R,3aR,5S,6E,10S,11S,13R,13aS)-1,2,3a,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] benzoate has a molecular weight of 712.75 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3aR,5S,6E,10S,11S,13R,13aS)-1,2,3a,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] benzoate is sourced from PubChem (CID 6480326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).