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

C39H52O14 — CID 164621013

IUPAC[(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-2,4,9,11,13-pentaacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1-phenylmethoxy-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-10-yl] acetate
SMILESC=C1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OCc3ccccc3)[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C39H52O14/c1-21-17-18-37(9,10)36(52-27(7)44)33(50-25(5)42)32(49-24(4)41)22(2)31(48-23(3)40)30-35(47-19-29-15-13-12-14-16-29)38(11,53-28(8)45)20-39(30,46)34(21)51-26(6)43/h12-18,21,30-36,46H,2,19-20H2,1,3-11H3/b18-17+/t21-,30-,31-,32-,33+,34-,35+,36+,38+,39+/m0/s1
InChIKeyOUBALCZJEXRUQZ-PEGZYRGASA-N
MW744.83 g/mol
LogP4.09
Rot. Bonds9

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

[(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-2,4,9,11,13-pentaacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1-phenylmethoxy-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-10-yl] acetate (PubChem CID 164621013) has the molecular formula C39H52O14 and a molecular weight of 744.83 g/mol. Its IUPAC name is [(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-2,4,9,11,13-pentaacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1-phenylmethoxy-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-10-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-2,4,9,11,13-pentaacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1-phenylmethoxy-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-10-yl] acetate
PubChem CID164621013
Molecular FormulaC39H52O14
Molecular Weight744.83 g/mol
Exact Mass744.34
IUPAC Name[(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-2,4,9,11,13-pentaacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1-phenylmethoxy-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-10-yl] acetate
SMILESC=C1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OCc3ccccc3)[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C39H52O14/c1-21-17-18-37(9,10)36(52-27(7)44)33(50-25(5)42)32(49-24(4)41)22(2)31(48-23(3)40)30-35(47-19-29-15-13-12-14-16-29)38(11,53-28(8)45)20-39(30,46)34(21)51-26(6)43/h12-18,21,30-36,46H,2,19-20H2,1,3-11H3/b18-17+/t21-,30-,31-,32-,33+,34-,35+,36+,38+,39+/m0/s1
InChIKeyOUBALCZJEXRUQZ-PEGZYRGASA-N
XLogP4.09
TPSA187.26 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.83
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-2,4,9,11,13-pentaacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1-phenylmethoxy-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-10-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-2,4,9,11,13-pentaacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1-phenylmethoxy-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-10-yl] acetate?
The IUPAC name of [(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-2,4,9,11,13-pentaacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1-phenylmethoxy-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-10-yl] acetate (CID 164621013) is [(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-2,4,9,11,13-pentaacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1-phenylmethoxy-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-10-yl] acetate.
What is the SMILES notation for [(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-2,4,9,11,13-pentaacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1-phenylmethoxy-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-10-yl] acetate?
The canonical SMILES for [(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-2,4,9,11,13-pentaacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1-phenylmethoxy-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-10-yl] acetate is C=C1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OCc3ccccc3)[C@@H]2[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-2,4,9,11,13-pentaacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1-phenylmethoxy-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-10-yl] acetate?
The InChIKey is OUBALCZJEXRUQZ-PEGZYRGASA-N. The full InChI is InChI=1S/C39H52O14/c1-21-17-18-37(9,10)36(52-27(7)44)33(50-25(5)42)32(49-24(4)41)22(2)31(48-23(3)40)30-35(47-19-29-15-13-12-14-16-29)38(11,53-28(8)45)20-39(30,46)34(21)51-26(6)43/h12-18,21,30-36,46H,2,19-20H2,1,3-11H3/b18-17+/t21-,30-,31-,32-,33+,34-,35+,36+,38+,39+/m0/s1.
What are the key properties of [(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-2,4,9,11,13-pentaacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1-phenylmethoxy-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-10-yl] acetate?
[(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-2,4,9,11,13-pentaacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1-phenylmethoxy-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-10-yl] acetate has a molecular weight of 744.83 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-2,4,9,11,13-pentaacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1-phenylmethoxy-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-10-yl] acetate is sourced from PubChem (CID 164621013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).