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

C31H38O10 — CID 155557304

IUPAC[(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-11,13-diacetyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[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(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@H](O)[C@H]1OC(C)=O
InChIInChI=1S/C31H38O10/c1-16-13-14-30(6,7)28(36)23(34)26(40-20(5)33)18(3)25(39-19(4)32)22-24(17(2)15-31(22,38)27(16)35)41-29(37)21-11-9-8-10-12-21/h8-14,16-17,22-26,34,38H,3,15H2,1-2,4-7H3/b14-13+/t16-,17-,22+,23+,24-,25-,26-,31+/m0/s1
InChIKeyTURQXJFADDBDSZ-JSJDLNBESA-N
MW570.64 g/mol
LogP2.75
Rot. Bonds4

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

[(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-11,13-diacetyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate (PubChem CID 155557304) has the molecular formula C31H38O10 and a molecular weight of 570.64 g/mol. Its IUPAC name is [(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-11,13-diacetyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-11,13-diacetyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
PubChem CID155557304
Molecular FormulaC31H38O10
Molecular Weight570.64 g/mol
Exact Mass570.25
IUPAC Name[(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-11,13-diacetyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[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(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@H](O)[C@H]1OC(C)=O
InChIInChI=1S/C31H38O10/c1-16-13-14-30(6,7)28(36)23(34)26(40-20(5)33)18(3)25(39-19(4)32)22-24(17(2)15-31(22,38)27(16)35)41-29(37)21-11-9-8-10-12-21/h8-14,16-17,22-26,34,38H,3,15H2,1-2,4-7H3/b14-13+/t16-,17-,22+,23+,24-,25-,26-,31+/m0/s1
InChIKeyTURQXJFADDBDSZ-JSJDLNBESA-N
XLogP2.75
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.64
LogP ≤ 52.75
H-Bond Donors ≤ 52
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,5S,6E,10R,11S,13R,13aR)-11,13-diacetyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-11,13-diacetyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate?
The IUPAC name of [(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-11,13-diacetyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate (CID 155557304) is [(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-11,13-diacetyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate.
What is the SMILES notation for [(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-11,13-diacetyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate?
The canonical SMILES for [(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-11,13-diacetyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[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(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@H](O)[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-11,13-diacetyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate?
The InChIKey is TURQXJFADDBDSZ-JSJDLNBESA-N. The full InChI is InChI=1S/C31H38O10/c1-16-13-14-30(6,7)28(36)23(34)26(40-20(5)33)18(3)25(39-19(4)32)22-24(17(2)15-31(22,38)27(16)35)41-29(37)21-11-9-8-10-12-21/h8-14,16-17,22-26,34,38H,3,15H2,1-2,4-7H3/b14-13+/t16-,17-,22+,23+,24-,25-,26-,31+/m0/s1.
What are the key properties of [(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-11,13-diacetyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate?
[(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-11,13-diacetyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate has a molecular weight of 570.64 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-11,13-diacetyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate is sourced from PubChem (CID 155557304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).