[(5aS,7aR,8S,11aR,11bR,13aS)-8,11a,13a-trimethyl-1-oxo-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-8-yl]methyl acetate

C26H36O4 — CID 132561166

IUPAC[(5aS,7aR,8S,11aR,11bR,13aS)-8,11a,13a-trimethyl-1-oxo-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-8-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@H]3CC[C@]4(C)C5=C(CC[C@H]4C3=CC[C@@H]12)COC5=O
InChIInChI=1S/C26H36O4/c1-16(27)30-15-24(2)11-5-12-25(3)20-10-13-26(4)19(18(20)7-9-21(24)25)8-6-17-14-29-23(28)22(17)26/h7,19-21H,5-6,8-15H2,1-4H3/t19-,20-,21-,24+,25+,26-/m0/s1
InChIKeyRYESOEGRPGIGRS-SBBSDALUSA-N
MW412.57 g/mol
LogP5.37
Rot. Bonds2

About [(5aS,7aR,8S,11aR,11bR,13aS)-8,11a,13a-trimethyl-1-oxo-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-8-yl]methyl acetate

[(5aS,7aR,8S,11aR,11bR,13aS)-8,11a,13a-trimethyl-1-oxo-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-8-yl]methyl acetate (PubChem CID 132561166) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is [(5aS,7aR,8S,11aR,11bR,13aS)-8,11a,13a-trimethyl-1-oxo-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-8-yl]methyl acetate.

Molecular Properties

Compound Name[(5aS,7aR,8S,11aR,11bR,13aS)-8,11a,13a-trimethyl-1-oxo-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-8-yl]methyl acetate
PubChem CID132561166
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name[(5aS,7aR,8S,11aR,11bR,13aS)-8,11a,13a-trimethyl-1-oxo-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-8-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@H]3CC[C@]4(C)C5=C(CC[C@H]4C3=CC[C@@H]12)COC5=O
InChIInChI=1S/C26H36O4/c1-16(27)30-15-24(2)11-5-12-25(3)20-10-13-26(4)19(18(20)7-9-21(24)25)8-6-17-14-29-23(28)22(17)26/h7,19-21H,5-6,8-15H2,1-4H3/t19-,20-,21-,24+,25+,26-/m0/s1
InChIKeyRYESOEGRPGIGRS-SBBSDALUSA-N
XLogP5.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(5aS,7aR,8S,11aR,11bR,13aS)-8,11a,13a-trimethyl-1-oxo-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-8-yl]methyl acetate with MolForge

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Related Compounds

8,8,11a,13a-tetramethyl-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[1,2-g][2]benzofuran-1-one
CID 163111214
[(1S,4aR,4bS,7S,8S,10aS)-7-ethenyl-8-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
CID 102287784
2-[7-(acetyloxymethyl)-4b,7,10a-trimethyl-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid
CID 163124934
[(1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
CID 163060576
(7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl)methyl acetate
CID 14264136
[(5bR,11aS,13R,13aS)-5b,8,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 162939121
bis[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate
CID 67877450
[(1S,4aS,4bR,7S,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
CID 12042488
[(1R,5bR,8R,11aR,13S,13aS,13bS)-13-acetyloxy-1-hydroxy-5b,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-8-yl]methyl acetate
CID 162986579
[(1R,4aS,4bR,7S,9R,10aS)-9-acetyloxy-7-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
CID 162976243
[(1R,4aR,4bR,6R,6aS,7R,10aS,10bR,12aR)-7,8-diformyl-6-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-1-yl]methyl acetate
CID 163122737
(7,8-diformyl-6-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-1-yl)methyl acetate
CID 163122736

Frequently Asked Questions

What is the IUPAC name of [(5aS,7aR,8S,11aR,11bR,13aS)-8,11a,13a-trimethyl-1-oxo-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-8-yl]methyl acetate?
The IUPAC name of [(5aS,7aR,8S,11aR,11bR,13aS)-8,11a,13a-trimethyl-1-oxo-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-8-yl]methyl acetate (CID 132561166) is [(5aS,7aR,8S,11aR,11bR,13aS)-8,11a,13a-trimethyl-1-oxo-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-8-yl]methyl acetate.
What is the SMILES notation for [(5aS,7aR,8S,11aR,11bR,13aS)-8,11a,13a-trimethyl-1-oxo-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-8-yl]methyl acetate?
The canonical SMILES for [(5aS,7aR,8S,11aR,11bR,13aS)-8,11a,13a-trimethyl-1-oxo-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-8-yl]methyl acetate is CC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@H]3CC[C@]4(C)C5=C(CC[C@H]4C3=CC[C@@H]12)COC5=O.
What is the InChIKey of [(5aS,7aR,8S,11aR,11bR,13aS)-8,11a,13a-trimethyl-1-oxo-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-8-yl]methyl acetate?
The InChIKey is RYESOEGRPGIGRS-SBBSDALUSA-N. The full InChI is InChI=1S/C26H36O4/c1-16(27)30-15-24(2)11-5-12-25(3)20-10-13-26(4)19(18(20)7-9-21(24)25)8-6-17-14-29-23(28)22(17)26/h7,19-21H,5-6,8-15H2,1-4H3/t19-,20-,21-,24+,25+,26-/m0/s1.
What are the key properties of [(5aS,7aR,8S,11aR,11bR,13aS)-8,11a,13a-trimethyl-1-oxo-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-8-yl]methyl acetate?
[(5aS,7aR,8S,11aR,11bR,13aS)-8,11a,13a-trimethyl-1-oxo-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-8-yl]methyl acetate has a molecular weight of 412.57 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,7aR,8S,11aR,11bR,13aS)-8,11a,13a-trimethyl-1-oxo-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-8-yl]methyl acetate is sourced from PubChem (CID 132561166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).