[(1S)-1-[(3S,5bR,8S,11aR,13R,13aS)-13-hydroxy-3,5b,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-8-yl]ethyl] acetate

C29H44O5 — CID 162845631

About [(1S)-1-[(3S,5bR,8S,11aR,13R,13aS)-13-hydroxy-3,5b,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-8-yl]ethyl] acetate

[(1S)-1-[(3S,5bR,8S,11aR,13R,13aS)-13-hydroxy-3,5b,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-8-yl]ethyl] acetate (PubChem CID 162845631) has the molecular formula C29H44O5 and a molecular weight of 472.67 g/mol. Its IUPAC name is [(1S)-1-[(3S,5bR,8S,11aR,13R,13aS)-13-hydroxy-3,5b,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-8-yl]ethyl] acetate.

Molecular Properties

• Compound Name: [(1S)-1-[(3S,5bR,8S,11aR,13R,13aS)-13-hydroxy-3,5b,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-8-yl]ethyl] acetate
• PubChem CID: 162845631
• Molecular Formula: C29H44O5
• Molecular Weight: 472.67 g/mol
• Exact Mass: 472.32
• IUPAC Name: [(1S)-1-[(3S,5bR,8S,11aR,13R,13aS)-13-hydroxy-3,5b,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-8-yl]ethyl] acetate
• SMILES: CC(=O)O[C@@H](C)[C@@]1(C)CCC[C@]2(C)C3C[C@@H](O)[C@]4(C)C5=C(CCC4[C@]3(C)CCC21)[C@H](C)OC5=O
• InChI: InChI=1S/C29H44O5/c1-16-19-9-10-21-28(6)14-11-20-26(4,17(2)34-18(3)30)12-8-13-27(20,5)22(28)15-23(31)29(21,7)24(19)25(32)33-16/h16-17,20-23,31H,8-15H2,1-7H3/t16-,17-,20?,21?,22?,23+,26+,27-,28-,29+/m0/s1
• InChIKey: YLGHRIDEAWHVCJ-IZYKBWQDSA-N
• XLogP: 5.59
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.67
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3S,5bR,8S,11aR,13R,13aS)-13-hydroxy-3,5b,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-8-yl]ethyl] acetate?

The IUPAC name of [(1S)-1-[(3S,5bR,8S,11aR,13R,13aS)-13-hydroxy-3,5b,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-8-yl]ethyl] acetate (CID 162845631) is [(1S)-1-[(3S,5bR,8S,11aR,13R,13aS)-13-hydroxy-3,5b,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-8-yl]ethyl] acetate.

What is the SMILES notation for [(1S)-1-[(3S,5bR,8S,11aR,13R,13aS)-13-hydroxy-3,5b,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-8-yl]ethyl] acetate?

The canonical SMILES for [(1S)-1-[(3S,5bR,8S,11aR,13R,13aS)-13-hydroxy-3,5b,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-8-yl]ethyl] acetate is CC(=O)O[C@@H](C)[C@@]1(C)CCC[C@]2(C)C3C[C@@H](O)[C@]4(C)C5=C(CCC4[C@]3(C)CCC21)[C@H](C)OC5=O.

What is the InChIKey of [(1S)-1-[(3S,5bR,8S,11aR,13R,13aS)-13-hydroxy-3,5b,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-8-yl]ethyl] acetate?

The InChIKey is YLGHRIDEAWHVCJ-IZYKBWQDSA-N. The full InChI is InChI=1S/C29H44O5/c1-16-19-9-10-21-28(6)14-11-20-26(4,17(2)34-18(3)30)12-8-13-27(20,5)22(28)15-23(31)29(21,7)24(19)25(32)33-16/h16-17,20-23,31H,8-15H2,1-7H3/t16-,17-,20?,21?,22?,23+,26+,27-,28-,29+/m0/s1.

What are the key properties of [(1S)-1-[(3S,5bR,8S,11aR,13R,13aS)-13-hydroxy-3,5b,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-8-yl]ethyl] acetate?

[(1S)-1-[(3S,5bR,8S,11aR,13R,13aS)-13-hydroxy-3,5b,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-8-yl]ethyl] acetate has a molecular weight of 472.67 g/mol, XLogP of 5.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(3S,5bR,8S,11aR,13R,13aS)-13-hydroxy-3,5b,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-8-yl]ethyl] acetate is sourced from PubChem (CID 162845631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).