[(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-hydroxy-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate

C27H40O5 — CID 11166698

IUPAC[(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-hydroxy-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate
SMILESCC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]3CC=C4C(=O)O[C@@H](O)[C@@H]4[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C27H40O5/c1-16(28)31-15-27-12-6-11-24(2,3)18(27)9-13-25(4)19-8-7-17-21(23(30)32-22(17)29)26(19,5)14-10-20(25)27/h7,18-21,23,30H,6,8-15H2,1-5H3/t18-,19-,20-,21+,23+,25-,26-,27+/m0/s1
InChIKeyNQUDADRZXBXFOV-JMJANOEMSA-N
MW444.61 g/mol
LogP5.02
Rot. Bonds2

About [(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-hydroxy-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate

[(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-hydroxy-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate (PubChem CID 11166698) has the molecular formula C27H40O5 and a molecular weight of 444.61 g/mol. Its IUPAC name is [(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-hydroxy-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-hydroxy-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate
PubChem CID11166698
Molecular FormulaC27H40O5
Molecular Weight444.61 g/mol
Exact Mass444.29
IUPAC Name[(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-hydroxy-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate
SMILESCC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]3CC=C4C(=O)O[C@@H](O)[C@@H]4[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C27H40O5/c1-16(28)31-15-27-12-6-11-24(2,3)18(27)9-13-25(4)19-8-7-17-21(23(30)32-22(17)29)26(19,5)14-10-20(25)27/h7,18-21,23,30H,6,8-15H2,1-5H3/t18-,19-,20-,21+,23+,25-,26-,27+/m0/s1
InChIKeyNQUDADRZXBXFOV-JMJANOEMSA-N
XLogP5.02
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-hydroxy-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate?
The IUPAC name of [(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-hydroxy-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate (CID 11166698) is [(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-hydroxy-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate.
What is the SMILES notation for [(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-hydroxy-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate?
The canonical SMILES for [(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-hydroxy-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate is CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]3CC=C4C(=O)O[C@@H](O)[C@@H]4[C@@]3(C)CC[C@@H]12.
What is the InChIKey of [(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-hydroxy-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate?
The InChIKey is NQUDADRZXBXFOV-JMJANOEMSA-N. The full InChI is InChI=1S/C27H40O5/c1-16(28)31-15-27-12-6-11-24(2,3)18(27)9-13-25(4)19-8-7-17-21(23(30)32-22(17)29)26(19,5)14-10-20(25)27/h7,18-21,23,30H,6,8-15H2,1-5H3/t18-,19-,20-,21+,23+,25-,26-,27+/m0/s1.
What are the key properties of [(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-hydroxy-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate?
[(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-hydroxy-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate has a molecular weight of 444.61 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-hydroxy-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate is sourced from PubChem (CID 11166698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).