[(1S,2S,3aR,4R,5R,6E,10R,11S,13R,13aR)-10,11,13-triacetyloxy-3a,4-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-9-oxo-2,3,4,5,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate

C33H42O11 — CID 10579666

IUPAC[(1S,2S,3aR,4R,5R,6E,10R,11S,13R,13aR)-10,11,13-triacetyloxy-3a,4-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-9-oxo-2,3,4,5,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
SMILESC=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@H](O)[C@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C33H42O11/c1-17-14-15-32(7,8)30(38)28(43-22(6)36)27(42-21(5)35)19(3)26(41-20(4)34)24-25(18(2)16-33(24,40)29(17)37)44-31(39)23-12-10-9-11-13-23/h9-15,17-18,24-29,37,40H,3,16H2,1-2,4-8H3/b15-14+/t17-,18+,24-,25+,26+,27+,28-,29-,33-/m1/s1
InChIKeyIXGXYZXRENQKBA-HWBACWDXSA-N
MW614.69 g/mol
LogP3.11
Rot. Bonds5

About [(1S,2S,3aR,4R,5R,6E,10R,11S,13R,13aR)-10,11,13-triacetyloxy-3a,4-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-9-oxo-2,3,4,5,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate

[(1S,2S,3aR,4R,5R,6E,10R,11S,13R,13aR)-10,11,13-triacetyloxy-3a,4-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-9-oxo-2,3,4,5,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate (PubChem CID 10579666) has the molecular formula C33H42O11 and a molecular weight of 614.69 g/mol. Its IUPAC name is [(1S,2S,3aR,4R,5R,6E,10R,11S,13R,13aR)-10,11,13-triacetyloxy-3a,4-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-9-oxo-2,3,4,5,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3aR,4R,5R,6E,10R,11S,13R,13aR)-10,11,13-triacetyloxy-3a,4-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-9-oxo-2,3,4,5,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
PubChem CID10579666
Molecular FormulaC33H42O11
Molecular Weight614.69 g/mol
Exact Mass614.27
IUPAC Name[(1S,2S,3aR,4R,5R,6E,10R,11S,13R,13aR)-10,11,13-triacetyloxy-3a,4-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-9-oxo-2,3,4,5,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
SMILESC=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@H](O)[C@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C33H42O11/c1-17-14-15-32(7,8)30(38)28(43-22(6)36)27(42-21(5)35)19(3)26(41-20(4)34)24-25(18(2)16-33(24,40)29(17)37)44-31(39)23-12-10-9-11-13-23/h9-15,17-18,24-29,37,40H,3,16H2,1-2,4-8H3/b15-14+/t17-,18+,24-,25+,26+,27+,28-,29-,33-/m1/s1
InChIKeyIXGXYZXRENQKBA-HWBACWDXSA-N
XLogP3.11
TPSA162.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.69
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,2S,3aR,4R,5R,6E,10R,11S,13R,13aR)-10,11,13-triacetyloxy-3a,4-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-9-oxo-2,3,4,5,10,11,13,13a-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,3aR,4R,5R,6E,10R,11S,13R,13aR)-10,11,13-triacetyloxy-3a,4-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-9-oxo-2,3,4,5,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?
The IUPAC name of [(1S,2S,3aR,4R,5R,6E,10R,11S,13R,13aR)-10,11,13-triacetyloxy-3a,4-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-9-oxo-2,3,4,5,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate (CID 10579666) is [(1S,2S,3aR,4R,5R,6E,10R,11S,13R,13aR)-10,11,13-triacetyloxy-3a,4-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-9-oxo-2,3,4,5,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate.
What is the SMILES notation for [(1S,2S,3aR,4R,5R,6E,10R,11S,13R,13aR)-10,11,13-triacetyloxy-3a,4-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-9-oxo-2,3,4,5,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?
The canonical SMILES for [(1S,2S,3aR,4R,5R,6E,10R,11S,13R,13aR)-10,11,13-triacetyloxy-3a,4-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-9-oxo-2,3,4,5,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate is C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@H](O)[C@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2S,3aR,4R,5R,6E,10R,11S,13R,13aR)-10,11,13-triacetyloxy-3a,4-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-9-oxo-2,3,4,5,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?
The InChIKey is IXGXYZXRENQKBA-HWBACWDXSA-N. The full InChI is InChI=1S/C33H42O11/c1-17-14-15-32(7,8)30(38)28(43-22(6)36)27(42-21(5)35)19(3)26(41-20(4)34)24-25(18(2)16-33(24,40)29(17)37)44-31(39)23-12-10-9-11-13-23/h9-15,17-18,24-29,37,40H,3,16H2,1-2,4-8H3/b15-14+/t17-,18+,24-,25+,26+,27+,28-,29-,33-/m1/s1.
What are the key properties of [(1S,2S,3aR,4R,5R,6E,10R,11S,13R,13aR)-10,11,13-triacetyloxy-3a,4-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-9-oxo-2,3,4,5,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?
[(1S,2S,3aR,4R,5R,6E,10R,11S,13R,13aR)-10,11,13-triacetyloxy-3a,4-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-9-oxo-2,3,4,5,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate has a molecular weight of 614.69 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3aR,4R,5R,6E,10R,11S,13R,13aR)-10,11,13-triacetyloxy-3a,4-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-9-oxo-2,3,4,5,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate is sourced from PubChem (CID 10579666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).