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

C33H40O11 — CID 11433490

IUPAC[(1S,2S,3aR,5R,6E,10S,13S,13aS)-3a,10,13-triacetyloxy-13a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-2,3,5,10,11,13-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
SMILESC=C1C[C@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@]2(O)[C@H]1OC(C)=O
InChIInChI=1S/C33H40O11/c1-18-14-15-31(7,8)27(38)25(41-21(4)34)16-19(2)28(42-22(5)35)33(40)29(43-30(39)24-12-10-9-11-13-24)20(3)17-32(33,26(18)37)44-23(6)36/h9-15,18,20,25,28-29,40H,2,16-17H2,1,3-8H3/b15-14+/t18-,20+,25+,28+,29+,32+,33-/m1/s1
InChIKeyBRDRQNZVFVARSQ-VBDNCCIJSA-N
MW612.67 g/mol
LogP3.46
Rot. Bonds5

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

[(1S,2S,3aR,5R,6E,10S,13S,13aS)-3a,10,13-triacetyloxy-13a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-2,3,5,10,11,13-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate (PubChem CID 11433490) has the molecular formula C33H40O11 and a molecular weight of 612.67 g/mol. Its IUPAC name is [(1S,2S,3aR,5R,6E,10S,13S,13aS)-3a,10,13-triacetyloxy-13a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-2,3,5,10,11,13-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3aR,5R,6E,10S,13S,13aS)-3a,10,13-triacetyloxy-13a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-2,3,5,10,11,13-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
PubChem CID11433490
Molecular FormulaC33H40O11
Molecular Weight612.67 g/mol
Exact Mass612.26
IUPAC Name[(1S,2S,3aR,5R,6E,10S,13S,13aS)-3a,10,13-triacetyloxy-13a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-2,3,5,10,11,13-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
SMILESC=C1C[C@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@]2(O)[C@H]1OC(C)=O
InChIInChI=1S/C33H40O11/c1-18-14-15-31(7,8)27(38)25(41-21(4)34)16-19(2)28(42-22(5)35)33(40)29(43-30(39)24-12-10-9-11-13-24)20(3)17-32(33,26(18)37)44-23(6)36/h9-15,18,20,25,28-29,40H,2,16-17H2,1,3-8H3/b15-14+/t18-,20+,25+,28+,29+,32+,33-/m1/s1
InChIKeyBRDRQNZVFVARSQ-VBDNCCIJSA-N
XLogP3.46
TPSA159.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.67
LogP ≤ 53.46
H-Bond Donors ≤ 51
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,5R,6E,10S,13S,13aS)-3a,10,13-triacetyloxy-13a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-2,3,5,10,11,13-hexahydro-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,5R,6E,10S,13S,13aS)-3a,10,13-triacetyloxy-13a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-2,3,5,10,11,13-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?
The IUPAC name of [(1S,2S,3aR,5R,6E,10S,13S,13aS)-3a,10,13-triacetyloxy-13a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-2,3,5,10,11,13-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate (CID 11433490) is [(1S,2S,3aR,5R,6E,10S,13S,13aS)-3a,10,13-triacetyloxy-13a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-2,3,5,10,11,13-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate.
What is the SMILES notation for [(1S,2S,3aR,5R,6E,10S,13S,13aS)-3a,10,13-triacetyloxy-13a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-2,3,5,10,11,13-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?
The canonical SMILES for [(1S,2S,3aR,5R,6E,10S,13S,13aS)-3a,10,13-triacetyloxy-13a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-2,3,5,10,11,13-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate is C=C1C[C@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@]2(O)[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2S,3aR,5R,6E,10S,13S,13aS)-3a,10,13-triacetyloxy-13a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-2,3,5,10,11,13-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?
The InChIKey is BRDRQNZVFVARSQ-VBDNCCIJSA-N. The full InChI is InChI=1S/C33H40O11/c1-18-14-15-31(7,8)27(38)25(41-21(4)34)16-19(2)28(42-22(5)35)33(40)29(43-30(39)24-12-10-9-11-13-24)20(3)17-32(33,26(18)37)44-23(6)36/h9-15,18,20,25,28-29,40H,2,16-17H2,1,3-8H3/b15-14+/t18-,20+,25+,28+,29+,32+,33-/m1/s1.
What are the key properties of [(1S,2S,3aR,5R,6E,10S,13S,13aS)-3a,10,13-triacetyloxy-13a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-2,3,5,10,11,13-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?
[(1S,2S,3aR,5R,6E,10S,13S,13aS)-3a,10,13-triacetyloxy-13a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-2,3,5,10,11,13-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate has a molecular weight of 612.67 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3aR,5R,6E,10S,13S,13aS)-3a,10,13-triacetyloxy-13a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-2,3,5,10,11,13-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate is sourced from PubChem (CID 11433490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).