[(1S,2S,3aR,4R,5R,6E,11R,13R,13aR)-4,11,13-triacetyloxy-3a-hydroxy-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

C33H42O10 — CID 10579438

IUPAC[(1S,2S,3aR,4R,5R,6E,11R,13R,13aR)-4,11,13-triacetyloxy-3a-hydroxy-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)CC(=O)C(C)(C)/C=C/[C@@H](C)[C@@H](OC(C)=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C33H42O10/c1-18-14-15-32(7,8)26(37)16-25(40-21(4)34)20(3)29(41-22(5)35)27-28(43-31(38)24-12-10-9-11-13-24)19(2)17-33(27,39)30(18)42-23(6)36/h9-15,18-19,25,27-30,39H,3,16-17H2,1-2,4-8H3/b15-14+/t18-,19+,25-,27-,28+,29+,30-,33-/m1/s1
InChIKeyQPKPYRGCZAZZJU-STMFRTFUSA-N
MW598.69 g/mol
LogP4.14
Rot. Bonds5

About [(1S,2S,3aR,4R,5R,6E,11R,13R,13aR)-4,11,13-triacetyloxy-3a-hydroxy-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,11R,13R,13aR)-4,11,13-triacetyloxy-3a-hydroxy-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 10579438) has the molecular formula C33H42O10 and a molecular weight of 598.69 g/mol. Its IUPAC name is [(1S,2S,3aR,4R,5R,6E,11R,13R,13aR)-4,11,13-triacetyloxy-3a-hydroxy-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,11R,13R,13aR)-4,11,13-triacetyloxy-3a-hydroxy-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 CID10579438
Molecular FormulaC33H42O10
Molecular Weight598.69 g/mol
Exact Mass598.28
IUPAC Name[(1S,2S,3aR,4R,5R,6E,11R,13R,13aR)-4,11,13-triacetyloxy-3a-hydroxy-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)CC(=O)C(C)(C)/C=C/[C@@H](C)[C@@H](OC(C)=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C33H42O10/c1-18-14-15-32(7,8)26(37)16-25(40-21(4)34)20(3)29(41-22(5)35)27-28(43-31(38)24-12-10-9-11-13-24)19(2)17-33(27,39)30(18)42-23(6)36/h9-15,18-19,25,27-30,39H,3,16-17H2,1-2,4-8H3/b15-14+/t18-,19+,25-,27-,28+,29+,30-,33-/m1/s1
InChIKeyQPKPYRGCZAZZJU-STMFRTFUSA-N
XLogP4.14
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.69
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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,11R,13R,13aR)-4,11,13-triacetyloxy-3a-hydroxy-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,11R,13R,13aR)-4,11,13-triacetyloxy-3a-hydroxy-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,11R,13R,13aR)-4,11,13-triacetyloxy-3a-hydroxy-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 10579438) is [(1S,2S,3aR,4R,5R,6E,11R,13R,13aR)-4,11,13-triacetyloxy-3a-hydroxy-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,11R,13R,13aR)-4,11,13-triacetyloxy-3a-hydroxy-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,11R,13R,13aR)-4,11,13-triacetyloxy-3a-hydroxy-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)CC(=O)C(C)(C)/C=C/[C@@H](C)[C@@H](OC(C)=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2S,3aR,4R,5R,6E,11R,13R,13aR)-4,11,13-triacetyloxy-3a-hydroxy-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 QPKPYRGCZAZZJU-STMFRTFUSA-N. The full InChI is InChI=1S/C33H42O10/c1-18-14-15-32(7,8)26(37)16-25(40-21(4)34)20(3)29(41-22(5)35)27-28(43-31(38)24-12-10-9-11-13-24)19(2)17-33(27,39)30(18)42-23(6)36/h9-15,18-19,25,27-30,39H,3,16-17H2,1-2,4-8H3/b15-14+/t18-,19+,25-,27-,28+,29+,30-,33-/m1/s1.
What are the key properties of [(1S,2S,3aR,4R,5R,6E,11R,13R,13aR)-4,11,13-triacetyloxy-3a-hydroxy-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,11R,13R,13aR)-4,11,13-triacetyloxy-3a-hydroxy-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 598.69 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3aR,4R,5R,6E,11R,13R,13aR)-4,11,13-triacetyloxy-3a-hydroxy-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 10579438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).