[(1S,2R,3aR,4S,5R,6E,11R,12E,13aS)-11-acetyloxy-3a,4-dihydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] propanoate

C25H38O7 — CID 162817281

IUPAC[(1S,2R,3aR,4S,5R,6E,11R,12E,13aS)-11-acetyloxy-3a,4-dihydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] propanoate
SMILESCCC(=O)O[C@H]1[C@H](C)C[C@]2(O)[C@@H](O)[C@H](C)/C=C/C(C)(C)C(=O)C[C@@H](OC(C)=O)/C(C)=C/[C@@H]12
InChIInChI=1S/C25H38O7/c1-8-21(28)32-22-16(4)13-25(30)18(22)11-15(3)19(31-17(5)26)12-20(27)24(6,7)10-9-14(2)23(25)29/h9-11,14,16,18-19,22-23,29-30H,8,12-13H2,1-7H3/b10-9+,15-11+/t14-,16-,18+,19-,22+,23+,25-/m1/s1
InChIKeyIWDCEGRARWUNHH-SFCXZUONSA-N
MW450.57 g/mol
LogP3.13
Rot. Bonds3

About [(1S,2R,3aR,4S,5R,6E,11R,12E,13aS)-11-acetyloxy-3a,4-dihydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] propanoate

[(1S,2R,3aR,4S,5R,6E,11R,12E,13aS)-11-acetyloxy-3a,4-dihydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] propanoate (PubChem CID 162817281) has the molecular formula C25H38O7 and a molecular weight of 450.57 g/mol. Its IUPAC name is [(1S,2R,3aR,4S,5R,6E,11R,12E,13aS)-11-acetyloxy-3a,4-dihydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] propanoate.

Molecular Properties

Compound Name[(1S,2R,3aR,4S,5R,6E,11R,12E,13aS)-11-acetyloxy-3a,4-dihydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] propanoate
PubChem CID162817281
Molecular FormulaC25H38O7
Molecular Weight450.57 g/mol
Exact Mass450.26
IUPAC Name[(1S,2R,3aR,4S,5R,6E,11R,12E,13aS)-11-acetyloxy-3a,4-dihydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] propanoate
SMILESCCC(=O)O[C@H]1[C@H](C)C[C@]2(O)[C@@H](O)[C@H](C)/C=C/C(C)(C)C(=O)C[C@@H](OC(C)=O)/C(C)=C/[C@@H]12
InChIInChI=1S/C25H38O7/c1-8-21(28)32-22-16(4)13-25(30)18(22)11-15(3)19(31-17(5)26)12-20(27)24(6,7)10-9-14(2)23(25)29/h9-11,14,16,18-19,22-23,29-30H,8,12-13H2,1-7H3/b10-9+,15-11+/t14-,16-,18+,19-,22+,23+,25-/m1/s1
InChIKeyIWDCEGRARWUNHH-SFCXZUONSA-N
XLogP3.13
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2R,3aR,4S,5R,6E,11R,12E,13aS)-11-acetyloxy-3a,4-dihydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] propanoate with MolForge

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Related Compounds

[(1S,2R,3aR,4R,5R,11R,13aS)-3a,11-diacetyloxy-4-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
CID 163021049
[(1S,2S,3aR,4S,5S,11R,13aS)-4-acetyloxy-3a,11-dihydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
CID 162993741
(3a,4-diacetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl) pyridine-3-carboxylate
CID 162949486
[(1S,2R,3aR,4R,5R,11R,13aS)-3a-acetyloxy-4,11-dihydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
CID 163074603
[(1S,2R,3aR,5R,11R,13aS)-3a-acetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate
CID 162948940
[(1S,2S,3aR,4R,5S,6E,9R,11R,12E,13aS)-4,9,11-triacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
CID 25022483
[(1R,2R,3aR,4R,5R,6Z,9R,11R,13aS)-4,9,11-triacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
CID 163188757
[(1S,2S,3aR,4R,5S,9R,11R,13aS)-4,9,11-triacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
CID 162927845
[(1S,2S,3aR,4R,5S,11R,13aS)-3a,4-diacetyloxy-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
CID 162979723
[(1S,2S,3aR,4R,5S,6E,11R,12E,13aS)-3a,4-diacetyloxy-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
CID 15628004
[(1S,2S,3aR,4S,5R,11R,13aS)-3a,4,11-triacetyloxy-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] 2-phenylacetate
CID 162849828
[(1S,2R,3aR,4R,6E,11R,12E,13aS)-3a,4-diacetyloxy-1-benzoyloxy-12-(hydroxymethyl)-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate
CID 162959697

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3aR,4S,5R,6E,11R,12E,13aS)-11-acetyloxy-3a,4-dihydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] propanoate?
The IUPAC name of [(1S,2R,3aR,4S,5R,6E,11R,12E,13aS)-11-acetyloxy-3a,4-dihydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] propanoate (CID 162817281) is [(1S,2R,3aR,4S,5R,6E,11R,12E,13aS)-11-acetyloxy-3a,4-dihydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] propanoate.
What is the SMILES notation for [(1S,2R,3aR,4S,5R,6E,11R,12E,13aS)-11-acetyloxy-3a,4-dihydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] propanoate?
The canonical SMILES for [(1S,2R,3aR,4S,5R,6E,11R,12E,13aS)-11-acetyloxy-3a,4-dihydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] propanoate is CCC(=O)O[C@H]1[C@H](C)C[C@]2(O)[C@@H](O)[C@H](C)/C=C/C(C)(C)C(=O)C[C@@H](OC(C)=O)/C(C)=C/[C@@H]12.
What is the InChIKey of [(1S,2R,3aR,4S,5R,6E,11R,12E,13aS)-11-acetyloxy-3a,4-dihydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] propanoate?
The InChIKey is IWDCEGRARWUNHH-SFCXZUONSA-N. The full InChI is InChI=1S/C25H38O7/c1-8-21(28)32-22-16(4)13-25(30)18(22)11-15(3)19(31-17(5)26)12-20(27)24(6,7)10-9-14(2)23(25)29/h9-11,14,16,18-19,22-23,29-30H,8,12-13H2,1-7H3/b10-9+,15-11+/t14-,16-,18+,19-,22+,23+,25-/m1/s1.
What are the key properties of [(1S,2R,3aR,4S,5R,6E,11R,12E,13aS)-11-acetyloxy-3a,4-dihydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] propanoate?
[(1S,2R,3aR,4S,5R,6E,11R,12E,13aS)-11-acetyloxy-3a,4-dihydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] propanoate has a molecular weight of 450.57 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3aR,4S,5R,6E,11R,12E,13aS)-11-acetyloxy-3a,4-dihydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] propanoate is sourced from PubChem (CID 162817281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).