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

C33H42O11 — CID 164617847

IUPAC[(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-10,11-diacetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate
SMILESC=C1[C@H](OC(C)=O)[C@H]2[C@@H](OCc3ccccc3)[C@](C)(O)C[C@]2(O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C33H42O11/c1-18-14-15-31(6,7)29(38)27(44-22(5)36)26(43-21(4)35)19(2)25(42-20(3)34)24-30(41-16-23-12-10-9-11-13-23)32(8,39)17-33(24,40)28(18)37/h9-15,18,24-27,30,39-40H,2,16-17H2,1,3-8H3/b15-14+/t18-,24-,25-,26-,27+,30+,32+,33+/m0/s1
InChIKeyWLBZQAQQARDQLI-VJEYTTCNSA-N
MW614.69 g/mol
LogP2.80
Rot. Bonds6

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

[(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-10,11-diacetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate (PubChem CID 164617847) has the molecular formula C33H42O11 and a molecular weight of 614.69 g/mol. Its IUPAC name is [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-10,11-diacetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-10,11-diacetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate
PubChem CID164617847
Molecular FormulaC33H42O11
Molecular Weight614.69 g/mol
Exact Mass614.27
IUPAC Name[(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-10,11-diacetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate
SMILESC=C1[C@H](OC(C)=O)[C@H]2[C@@H](OCc3ccccc3)[C@](C)(O)C[C@]2(O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C33H42O11/c1-18-14-15-31(6,7)29(38)27(44-22(5)36)26(43-21(4)35)19(2)25(42-20(3)34)24-30(41-16-23-12-10-9-11-13-23)32(8,39)17-33(24,40)28(18)37/h9-15,18,24-27,30,39-40H,2,16-17H2,1,3-8H3/b15-14+/t18-,24-,25-,26-,27+,30+,32+,33+/m0/s1
InChIKeyWLBZQAQQARDQLI-VJEYTTCNSA-N
XLogP2.80
TPSA162.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.69
LogP ≤ 52.80
H-Bond Donors ≤ 52
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 [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-10,11-diacetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-10,11-diacetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate?
The IUPAC name of [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-10,11-diacetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate (CID 164617847) is [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-10,11-diacetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate.
What is the SMILES notation for [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-10,11-diacetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate?
The canonical SMILES for [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-10,11-diacetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate is C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OCc3ccccc3)[C@](C)(O)C[C@]2(O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-10,11-diacetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate?
The InChIKey is WLBZQAQQARDQLI-VJEYTTCNSA-N. The full InChI is InChI=1S/C33H42O11/c1-18-14-15-31(6,7)29(38)27(44-22(5)36)26(43-21(4)35)19(2)25(42-20(3)34)24-30(41-16-23-12-10-9-11-13-23)32(8,39)17-33(24,40)28(18)37/h9-15,18,24-27,30,39-40H,2,16-17H2,1,3-8H3/b15-14+/t18-,24-,25-,26-,27+,30+,32+,33+/m0/s1.
What are the key properties of [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-10,11-diacetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate?
[(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-10,11-diacetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate has a molecular weight of 614.69 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-10,11-diacetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate is sourced from PubChem (CID 164617847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).