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

C38H44O12 — CID 134752233

IUPAC[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-2,9-diacetyloxy-11-benzoyloxy-1,3a,10-trihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate
SMILESC=C1[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](O)[C@@H]2[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C38H44O12/c1-21-18-19-36(5,6)33(47-23(3)39)28(41)30(49-35(45)26-16-12-9-13-17-26)22(2)29(48-34(44)25-14-10-8-11-15-25)27-32(43)37(7,50-24(4)40)20-38(27,46)31(21)42/h8-19,21,27-30,32-33,41,43,46H,2,20H2,1,3-7H3/b19-18+/t21-,27-,28+,29-,30-,32+,33+,37+,38+/m0/s1
InChIKeyNGTHIBFWOPPSSB-SFTWEBMXSA-N
MW692.76 g/mol
LogP3.52
Rot. Bonds6

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

[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-2,9-diacetyloxy-11-benzoyloxy-1,3a,10-trihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate (PubChem CID 134752233) has the molecular formula C38H44O12 and a molecular weight of 692.76 g/mol. Its IUPAC name is [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-2,9-diacetyloxy-11-benzoyloxy-1,3a,10-trihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate.

Molecular Properties

Compound Name[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-2,9-diacetyloxy-11-benzoyloxy-1,3a,10-trihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate
PubChem CID134752233
Molecular FormulaC38H44O12
Molecular Weight692.76 g/mol
Exact Mass692.28
IUPAC Name[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-2,9-diacetyloxy-11-benzoyloxy-1,3a,10-trihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate
SMILESC=C1[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](O)[C@@H]2[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C38H44O12/c1-21-18-19-36(5,6)33(47-23(3)39)28(41)30(49-35(45)26-16-12-9-13-17-26)22(2)29(48-34(44)25-14-10-8-11-15-25)27-32(43)37(7,50-24(4)40)20-38(27,46)31(21)42/h8-19,21,27-30,32-33,41,43,46H,2,20H2,1,3-7H3/b19-18+/t21-,27-,28+,29-,30-,32+,33+,37+,38+/m0/s1
InChIKeyNGTHIBFWOPPSSB-SFTWEBMXSA-N
XLogP3.52
TPSA182.96 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.76
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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,9S,10S,11S,13R,13aR)-2,9-diacetyloxy-11-benzoyloxy-1,3a,10-trihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-2,9-diacetyloxy-11-benzoyloxy-1,3a,10-trihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate?
The IUPAC name of [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-2,9-diacetyloxy-11-benzoyloxy-1,3a,10-trihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate (CID 134752233) is [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-2,9-diacetyloxy-11-benzoyloxy-1,3a,10-trihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate.
What is the SMILES notation for [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-2,9-diacetyloxy-11-benzoyloxy-1,3a,10-trihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate?
The canonical SMILES for [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-2,9-diacetyloxy-11-benzoyloxy-1,3a,10-trihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate is C=C1[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](O)[C@@H]2[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-2,9-diacetyloxy-11-benzoyloxy-1,3a,10-trihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate?
The InChIKey is NGTHIBFWOPPSSB-SFTWEBMXSA-N. The full InChI is InChI=1S/C38H44O12/c1-21-18-19-36(5,6)33(47-23(3)39)28(41)30(49-35(45)26-16-12-9-13-17-26)22(2)29(48-34(44)25-14-10-8-11-15-25)27-32(43)37(7,50-24(4)40)20-38(27,46)31(21)42/h8-19,21,27-30,32-33,41,43,46H,2,20H2,1,3-7H3/b19-18+/t21-,27-,28+,29-,30-,32+,33+,37+,38+/m0/s1.
What are the key properties of [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-2,9-diacetyloxy-11-benzoyloxy-1,3a,10-trihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate?
[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-2,9-diacetyloxy-11-benzoyloxy-1,3a,10-trihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate has a molecular weight of 692.76 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-2,9-diacetyloxy-11-benzoyloxy-1,3a,10-trihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate is sourced from PubChem (CID 134752233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).