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

C28H40O5 — CID 11994178

IUPAC[(1S,5aR,7R,7aS,11aR,11bR,13aS,13bR)-1-acetyloxy-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-7-yl] acetate
SMILESCC(=O)O[C@@H]1OCC2=CC[C@H]3C4=C[C@@H](OC(C)=O)[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]21
InChIInChI=1S/C28H40O5/c1-16(29)32-22-14-19-20-9-8-18-15-31-25(33-17(2)30)23(18)27(20,5)13-10-21(19)28(6)12-7-11-26(3,4)24(22)28/h8,14,20-25H,7,9-13,15H2,1-6H3/t20-,21-,22+,23+,24-,25-,27-,28+/m0/s1
InChIKeyJCJGAZKXOUBQBW-GNVPTIMCSA-N
MW456.62 g/mol
LogP5.59
Rot. Bonds2

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

[(1S,5aR,7R,7aS,11aR,11bR,13aS,13bR)-1-acetyloxy-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-7-yl] acetate (PubChem CID 11994178) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is [(1S,5aR,7R,7aS,11aR,11bR,13aS,13bR)-1-acetyloxy-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-7-yl] acetate.

Molecular Properties

Compound Name[(1S,5aR,7R,7aS,11aR,11bR,13aS,13bR)-1-acetyloxy-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-7-yl] acetate
PubChem CID11994178
Molecular FormulaC28H40O5
Molecular Weight456.62 g/mol
Exact Mass456.29
IUPAC Name[(1S,5aR,7R,7aS,11aR,11bR,13aS,13bR)-1-acetyloxy-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-7-yl] acetate
SMILESCC(=O)O[C@@H]1OCC2=CC[C@H]3C4=C[C@@H](OC(C)=O)[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]21
InChIInChI=1S/C28H40O5/c1-16(29)32-22-14-19-20-9-8-18-15-31-25(33-17(2)30)23(18)27(20,5)13-10-21(19)28(6)12-7-11-26(3,4)24(22)28/h8,14,20-25H,7,9-13,15H2,1-6H3/t20-,21-,22+,23+,24-,25-,27-,28+/m0/s1
InChIKeyJCJGAZKXOUBQBW-GNVPTIMCSA-N
XLogP5.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,5aR,7R,7aS,11aR,11bR,13aS,13bR)-1-acetyloxy-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-7-yl] acetate?
The IUPAC name of [(1S,5aR,7R,7aS,11aR,11bR,13aS,13bR)-1-acetyloxy-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-7-yl] acetate (CID 11994178) is [(1S,5aR,7R,7aS,11aR,11bR,13aS,13bR)-1-acetyloxy-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-7-yl] acetate.
What is the SMILES notation for [(1S,5aR,7R,7aS,11aR,11bR,13aS,13bR)-1-acetyloxy-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-7-yl] acetate?
The canonical SMILES for [(1S,5aR,7R,7aS,11aR,11bR,13aS,13bR)-1-acetyloxy-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-7-yl] acetate is CC(=O)O[C@@H]1OCC2=CC[C@H]3C4=C[C@@H](OC(C)=O)[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]21.
What is the InChIKey of [(1S,5aR,7R,7aS,11aR,11bR,13aS,13bR)-1-acetyloxy-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-7-yl] acetate?
The InChIKey is JCJGAZKXOUBQBW-GNVPTIMCSA-N. The full InChI is InChI=1S/C28H40O5/c1-16(29)32-22-14-19-20-9-8-18-15-31-25(33-17(2)30)23(18)27(20,5)13-10-21(19)28(6)12-7-11-26(3,4)24(22)28/h8,14,20-25H,7,9-13,15H2,1-6H3/t20-,21-,22+,23+,24-,25-,27-,28+/m0/s1.
What are the key properties of [(1S,5aR,7R,7aS,11aR,11bR,13aS,13bR)-1-acetyloxy-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-7-yl] acetate?
[(1S,5aR,7R,7aS,11aR,11bR,13aS,13bR)-1-acetyloxy-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-7-yl] acetate has a molecular weight of 456.62 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5aR,7R,7aS,11aR,11bR,13aS,13bR)-1-acetyloxy-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-7-yl] acetate is sourced from PubChem (CID 11994178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).