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

C42H48O13 — CID 134140983

IUPAC[(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-1,3a,9,10-tetraacetyloxy-11-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-13-yl] benzoate
SMILESC=C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C42H48O13/c1-23-20-21-41(8,9)38(52-28(6)45)36(51-27(5)44)35(54-40(49)31-18-14-11-15-19-31)25(3)34(53-39(48)30-16-12-10-13-17-30)32-33(50-26(4)43)24(2)22-42(32,37(23)47)55-29(7)46/h10-21,23-24,32-36,38H,3,22H2,1-2,4-9H3/b21-20+/t23-,24-,32+,33-,34-,35-,36+,38+,42+/m0/s1
InChIKeyYUAADQTWBPTIHT-RMAIYOACSA-N
MW760.83 g/mol
LogP5.55
Rot. Bonds8

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

[(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-1,3a,9,10-tetraacetyloxy-11-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-13-yl] benzoate (PubChem CID 134140983) has the molecular formula C42H48O13 and a molecular weight of 760.83 g/mol. Its IUPAC name is [(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-1,3a,9,10-tetraacetyloxy-11-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-13-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-1,3a,9,10-tetraacetyloxy-11-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-13-yl] benzoate
PubChem CID134140983
Molecular FormulaC42H48O13
Molecular Weight760.83 g/mol
Exact Mass760.31
IUPAC Name[(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-1,3a,9,10-tetraacetyloxy-11-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-13-yl] benzoate
SMILESC=C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C42H48O13/c1-23-20-21-41(8,9)38(52-28(6)45)36(51-27(5)44)35(54-40(49)31-18-14-11-15-19-31)25(3)34(53-39(48)30-16-12-10-13-17-30)32-33(50-26(4)43)24(2)22-42(32,37(23)47)55-29(7)46/h10-21,23-24,32-36,38H,3,22H2,1-2,4-9H3/b21-20+/t23-,24-,32+,33-,34-,35-,36+,38+,42+/m0/s1
InChIKeyYUAADQTWBPTIHT-RMAIYOACSA-N
XLogP5.55
TPSA174.87 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.83
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-1,3a,9,10-tetraacetyloxy-11-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-13-yl] benzoate?
The IUPAC name of [(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-1,3a,9,10-tetraacetyloxy-11-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-13-yl] benzoate (CID 134140983) is [(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-1,3a,9,10-tetraacetyloxy-11-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-13-yl] benzoate.
What is the SMILES notation for [(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-1,3a,9,10-tetraacetyloxy-11-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-13-yl] benzoate?
The canonical SMILES for [(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-1,3a,9,10-tetraacetyloxy-11-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-13-yl] benzoate is C=C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-1,3a,9,10-tetraacetyloxy-11-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-13-yl] benzoate?
The InChIKey is YUAADQTWBPTIHT-RMAIYOACSA-N. The full InChI is InChI=1S/C42H48O13/c1-23-20-21-41(8,9)38(52-28(6)45)36(51-27(5)44)35(54-40(49)31-18-14-11-15-19-31)25(3)34(53-39(48)30-16-12-10-13-17-30)32-33(50-26(4)43)24(2)22-42(32,37(23)47)55-29(7)46/h10-21,23-24,32-36,38H,3,22H2,1-2,4-9H3/b21-20+/t23-,24-,32+,33-,34-,35-,36+,38+,42+/m0/s1.
What are the key properties of [(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-1,3a,9,10-tetraacetyloxy-11-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-13-yl] benzoate?
[(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-1,3a,9,10-tetraacetyloxy-11-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-13-yl] benzoate has a molecular weight of 760.83 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-1,3a,9,10-tetraacetyloxy-11-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-13-yl] benzoate is sourced from PubChem (CID 134140983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).