[(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-2,10,11-triacetyloxy-3a-hydroxy-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

C35H44O12 — CID 164612805

IUPAC[(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-2,10,11-triacetyloxy-3a-hydroxy-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)(OC(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/C35H44O12/c1-19-15-16-33(7,8)31(41)29(46-23(5)38)28(45-22(4)37)20(2)27(44-21(3)36)26-32(43-17-25-13-11-10-12-14-25)34(9,47-24(6)39)18-35(26,42)30(19)40/h10-16,19,26-29,32,42H,2,17-18H2,1,3-9H3/b16-15+/t19-,26-,27-,28-,29+,32+,34+,35+/m0/s1
InChIKeyKABCMGIPBFWBDO-NZPSKITPSA-N
MW656.73 g/mol
LogP3.37
Rot. Bonds7

About [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-2,10,11-triacetyloxy-3a-hydroxy-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)-2,10,11-triacetyloxy-3a-hydroxy-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 164612805) has the molecular formula C35H44O12 and a molecular weight of 656.73 g/mol. Its IUPAC name is [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-2,10,11-triacetyloxy-3a-hydroxy-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)-2,10,11-triacetyloxy-3a-hydroxy-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 CID164612805
Molecular FormulaC35H44O12
Molecular Weight656.73 g/mol
Exact Mass656.28
IUPAC Name[(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-2,10,11-triacetyloxy-3a-hydroxy-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)(OC(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/C35H44O12/c1-19-15-16-33(7,8)31(41)29(46-23(5)38)28(45-22(4)37)20(2)27(44-21(3)36)26-32(43-17-25-13-11-10-12-14-25)34(9,47-24(6)39)18-35(26,42)30(19)40/h10-16,19,26-29,32,42H,2,17-18H2,1,3-9H3/b16-15+/t19-,26-,27-,28-,29+,32+,34+,35+/m0/s1
InChIKeyKABCMGIPBFWBDO-NZPSKITPSA-N
XLogP3.37
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.73
LogP ≤ 53.37
H-Bond Donors ≤ 51
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,10R,11S,13R,13aS)-2,10,11-triacetyloxy-3a-hydroxy-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)-2,10,11-triacetyloxy-3a-hydroxy-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)-2,10,11-triacetyloxy-3a-hydroxy-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 164612805) is [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-2,10,11-triacetyloxy-3a-hydroxy-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)-2,10,11-triacetyloxy-3a-hydroxy-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)-2,10,11-triacetyloxy-3a-hydroxy-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)(OC(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)-2,10,11-triacetyloxy-3a-hydroxy-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 KABCMGIPBFWBDO-NZPSKITPSA-N. The full InChI is InChI=1S/C35H44O12/c1-19-15-16-33(7,8)31(41)29(46-23(5)38)28(45-22(4)37)20(2)27(44-21(3)36)26-32(43-17-25-13-11-10-12-14-25)34(9,47-24(6)39)18-35(26,42)30(19)40/h10-16,19,26-29,32,42H,2,17-18H2,1,3-9H3/b16-15+/t19-,26-,27-,28-,29+,32+,34+,35+/m0/s1.
What are the key properties of [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-2,10,11-triacetyloxy-3a-hydroxy-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)-2,10,11-triacetyloxy-3a-hydroxy-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 656.73 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-2,10,11-triacetyloxy-3a-hydroxy-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 164612805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).