(3R,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3,4,13-trihydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one

C25H38O5 — CID 163106593

IUPAC(3R,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3,4,13-trihydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one
SMILESCC1(C)CCC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)C5=C([C@H](O)C[C@H]4[C@]3(C)CC[C@@H]12)[C@H](O)OC5=O
InChIInChI=1S/C25H38O5/c1-22(2)8-6-9-23(3)14(22)7-10-24(4)15(23)12-17(27)25(5)16(24)11-13(26)18-19(25)21(29)30-20(18)28/h13-17,20,26-28H,6-12H2,1-5H3/t13-,14+,15-,16+,17-,20-,23+,24-,25-/m1/s1
InChIKeyXOOYWQIVYHRNAO-URHBTJLDSA-N
MW418.57 g/mol
LogP3.56
Rot. Bonds

About (3R,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3,4,13-trihydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one

(3R,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3,4,13-trihydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one (PubChem CID 163106593) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is (3R,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3,4,13-trihydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one.

Molecular Properties

Compound Name(3R,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3,4,13-trihydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one
PubChem CID163106593
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name(3R,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3,4,13-trihydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one
SMILESCC1(C)CCC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)C5=C([C@H](O)C[C@H]4[C@]3(C)CC[C@@H]12)[C@H](O)OC5=O
InChIInChI=1S/C25H38O5/c1-22(2)8-6-9-23(3)14(22)7-10-24(4)15(23)12-17(27)25(5)16(24)11-13(26)18-19(25)21(29)30-20(18)28/h13-17,20,26-28H,6-12H2,1-5H3/t13-,14+,15-,16+,17-,20-,23+,24-,25-/m1/s1
InChIKeyXOOYWQIVYHRNAO-URHBTJLDSA-N
XLogP3.56
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3,4,13-trihydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3,4,13-trihydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one?
The IUPAC name of (3R,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3,4,13-trihydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one (CID 163106593) is (3R,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3,4,13-trihydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one.
What is the SMILES notation for (3R,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3,4,13-trihydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one?
The canonical SMILES for (3R,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3,4,13-trihydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one is CC1(C)CCC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)C5=C([C@H](O)C[C@H]4[C@]3(C)CC[C@@H]12)[C@H](O)OC5=O.
What is the InChIKey of (3R,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3,4,13-trihydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one?
The InChIKey is XOOYWQIVYHRNAO-URHBTJLDSA-N. The full InChI is InChI=1S/C25H38O5/c1-22(2)8-6-9-23(3)14(22)7-10-24(4)15(23)12-17(27)25(5)16(24)11-13(26)18-19(25)21(29)30-20(18)28/h13-17,20,26-28H,6-12H2,1-5H3/t13-,14+,15-,16+,17-,20-,23+,24-,25-/m1/s1.
What are the key properties of (3R,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3,4,13-trihydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one?
(3R,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3,4,13-trihydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one has a molecular weight of 418.57 g/mol, XLogP of 3.56, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3,4,13-trihydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one is sourced from PubChem (CID 163106593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).