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

C39H48O15 — CID 10876422

IUPAC[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-1,2,3a,9,10,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate
SMILESC=C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C39H48O15/c1-20-17-18-37(9,10)35(51-25(6)43)32(49-23(4)41)31(52-36(47)28-15-13-12-14-16-28)21(2)30(48-22(3)40)29-34(50-24(5)42)38(11,53-26(7)44)19-39(29,33(20)46)54-27(8)45/h12-18,20,29-32,34-35H,2,19H2,1,3-11H3/b18-17+/t20-,29-,30-,31-,32+,34+,35+,38+,39+/m0/s1
InChIKeyZCXGAKBRIPWHHP-AISMXQSVSA-N
MW756.80 g/mol
LogP3.94
Rot. Bonds8

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

[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-1,2,3a,9,10,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate (PubChem CID 10876422) has the molecular formula C39H48O15 and a molecular weight of 756.80 g/mol. Its IUPAC name is [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-1,2,3a,9,10,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate.

Molecular Properties

Compound Name[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-1,2,3a,9,10,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate
PubChem CID10876422
Molecular FormulaC39H48O15
Molecular Weight756.80 g/mol
Exact Mass756.30
IUPAC Name[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-1,2,3a,9,10,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate
SMILESC=C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C39H48O15/c1-20-17-18-37(9,10)35(51-25(6)43)32(49-23(4)41)31(52-36(47)28-15-13-12-14-16-28)21(2)30(48-22(3)40)29-34(50-24(5)42)38(11,53-26(7)44)19-39(29,33(20)46)54-27(8)45/h12-18,20,29-32,34-35H,2,19H2,1,3-11H3/b18-17+/t20-,29-,30-,31-,32+,34+,35+,38+,39+/m0/s1
InChIKeyZCXGAKBRIPWHHP-AISMXQSVSA-N
XLogP3.94
TPSA201.17 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.80
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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,9S,10S,11S,13R,13aS)-1,2,3a,9,10,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-1,2,3a,9,10,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate?
The IUPAC name of [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-1,2,3a,9,10,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate (CID 10876422) is [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-1,2,3a,9,10,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate.
What is the SMILES notation for [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-1,2,3a,9,10,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate?
The canonical SMILES for [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-1,2,3a,9,10,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate is C=C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-1,2,3a,9,10,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate?
The InChIKey is ZCXGAKBRIPWHHP-AISMXQSVSA-N. The full InChI is InChI=1S/C39H48O15/c1-20-17-18-37(9,10)35(51-25(6)43)32(49-23(4)41)31(52-36(47)28-15-13-12-14-16-28)21(2)30(48-22(3)40)29-34(50-24(5)42)38(11,53-26(7)44)19-39(29,33(20)46)54-27(8)45/h12-18,20,29-32,34-35H,2,19H2,1,3-11H3/b18-17+/t20-,29-,30-,31-,32+,34+,35+,38+,39+/m0/s1.
What are the key properties of [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-1,2,3a,9,10,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate?
[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-1,2,3a,9,10,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate has a molecular weight of 756.80 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-1,2,3a,9,10,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate is sourced from PubChem (CID 10876422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).