[(1R,5aS,5bR,7aS,11aS,11bR,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate

C27H40O4 — CID 3012493

IUPAC[(1R,5aS,5bR,7aS,11aS,11bR,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate
SMILESCC(=O)O[C@@H]1OC(=O)C2=CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]21
InChIInChI=1S/C27H40O4/c1-16(28)30-23-21-17(22(29)31-23)8-9-19-26(5)14-10-18-24(2,3)12-7-13-25(18,4)20(26)11-15-27(19,21)6/h8,18-21,23H,7,9-15H2,1-6H3/t18-,19-,20+,21+,23+,25-,26-,27-/m0/s1
InChIKeyFWKSHXYKUMEBJI-YCHJHXPOSA-N
MW428.61 g/mol
LogP6.04
Rot. Bonds1

About [(1R,5aS,5bR,7aS,11aS,11bR,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate

[(1R,5aS,5bR,7aS,11aS,11bR,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate (PubChem CID 3012493) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is [(1R,5aS,5bR,7aS,11aS,11bR,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5aS,5bR,7aS,11aS,11bR,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate
PubChem CID3012493
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name[(1R,5aS,5bR,7aS,11aS,11bR,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate
SMILESCC(=O)O[C@@H]1OC(=O)C2=CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]21
InChIInChI=1S/C27H40O4/c1-16(28)30-23-21-17(22(29)31-23)8-9-19-26(5)14-10-18-24(2,3)12-7-13-25(18,4)20(26)11-15-27(19,21)6/h8,18-21,23H,7,9-15H2,1-6H3/t18-,19-,20+,21+,23+,25-,26-,27-/m0/s1
InChIKeyFWKSHXYKUMEBJI-YCHJHXPOSA-N
XLogP6.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,5aS,5bR,7aS,11aS,11bR,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5aS,5bR,7aS,11aS,11bR,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate?
The IUPAC name of [(1R,5aS,5bR,7aS,11aS,11bR,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate (CID 3012493) is [(1R,5aS,5bR,7aS,11aS,11bR,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate.
What is the SMILES notation for [(1R,5aS,5bR,7aS,11aS,11bR,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate?
The canonical SMILES for [(1R,5aS,5bR,7aS,11aS,11bR,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate is CC(=O)O[C@@H]1OC(=O)C2=CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]21.
What is the InChIKey of [(1R,5aS,5bR,7aS,11aS,11bR,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate?
The InChIKey is FWKSHXYKUMEBJI-YCHJHXPOSA-N. The full InChI is InChI=1S/C27H40O4/c1-16(28)30-23-21-17(22(29)31-23)8-9-19-26(5)14-10-18-24(2,3)12-7-13-25(18,4)20(26)11-15-27(19,21)6/h8,18-21,23H,7,9-15H2,1-6H3/t18-,19-,20+,21+,23+,25-,26-,27-/m0/s1.
What are the key properties of [(1R,5aS,5bR,7aS,11aS,11bR,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate?
[(1R,5aS,5bR,7aS,11aS,11bR,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate has a molecular weight of 428.61 g/mol, XLogP of 6.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5aS,5bR,7aS,11aS,11bR,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate is sourced from PubChem (CID 3012493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).