[(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

C29H38O7 — CID 163074603

IUPAC[(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
SMILESCC(=O)O[C@]12C[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1C=C(C)[C@H](O)CC(=O)C(C)(C)C=C[C@@H](C)[C@H]2O
InChIInChI=1S/C29H38O7/c1-17-12-13-28(5,6)24(32)15-23(31)18(2)14-22-25(35-27(34)21-10-8-7-9-11-21)19(3)16-29(22,26(17)33)36-20(4)30/h7-14,17,19,22-23,25-26,31,33H,15-16H2,1-6H3/t17-,19-,22+,23-,25+,26-,29-/m1/s1
InChIKeyYJUWVRZMROPFRS-CHAOZBEUSA-N
MW498.62 g/mol
LogP4.03
Rot. Bonds3

About [(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

[(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 (PubChem CID 163074603) has the molecular formula C29H38O7 and a molecular weight of 498.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163074603
Molecular FormulaC29H38O7
Molecular Weight498.62 g/mol
Exact Mass498.26
IUPAC Name[(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
SMILESCC(=O)O[C@]12C[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1C=C(C)[C@H](O)CC(=O)C(C)(C)C=C[C@@H](C)[C@H]2O
InChIInChI=1S/C29H38O7/c1-17-12-13-28(5,6)24(32)15-23(31)18(2)14-22-25(35-27(34)21-10-8-7-9-11-21)19(3)16-29(22,26(17)33)36-20(4)30/h7-14,17,19,22-23,25-26,31,33H,15-16H2,1-6H3/t17-,19-,22+,23-,25+,26-,29-/m1/s1
InChIKeyYJUWVRZMROPFRS-CHAOZBEUSA-N
XLogP4.03
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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,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
[(1S,2R,3aR,5R,11R,13aS)-3a-acetyloxy-11-hydroxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
CID 162859362
(3a-acetyloxy-11-hydroxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl) benzoate
CID 162859360
(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,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
(3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) benzoate
CID 78075281
[(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,2R,3aR,4S,5Z,7S,11S,12E,13aS)-3a,4,11-triacetyloxy-7-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,7,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
CID 162871631
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@]12C[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1C=C(C)[C@H](O)CC(=O)C(C)(C)C=C[C@@H](C)[C@H]2O.
What is the InChIKey of [(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?
The InChIKey is YJUWVRZMROPFRS-CHAOZBEUSA-N. The full InChI is InChI=1S/C29H38O7/c1-17-12-13-28(5,6)24(32)15-23(31)18(2)14-22-25(35-27(34)21-10-8-7-9-11-21)19(3)16-29(22,26(17)33)36-20(4)30/h7-14,17,19,22-23,25-26,31,33H,15-16H2,1-6H3/t17-,19-,22+,23-,25+,26-,29-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 498.62 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163074603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).