(4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-4,13-dihydroxy-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

C25H38O4 — CID 10834965

IUPAC(4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-4,13-dihydroxy-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(COC5=O)[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C25H38O4/c1-22(2)8-6-9-23(3)16(22)7-10-24(4)17(23)12-19(27)25(5)18(24)11-15(26)14-13-29-21(28)20(14)25/h15-19,26-27H,6-13H2,1-5H3/t15-,16-,17+,18-,19+,23-,24+,25+/m0/s1
InChIKeyJATZQTKLRUQDOB-VYXBSXJOSA-N
MW402.58 g/mol
LogP4.24
Rot. Bonds

About (4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-4,13-dihydroxy-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

(4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-4,13-dihydroxy-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 10834965) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is (4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-4,13-dihydroxy-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(4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-4,13-dihydroxy-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 CID10834965
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name(4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-4,13-dihydroxy-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(COC5=O)[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C25H38O4/c1-22(2)8-6-9-23(3)16(22)7-10-24(4)17(23)12-19(27)25(5)18(24)11-15(26)14-13-29-21(28)20(14)25/h15-19,26-27H,6-13H2,1-5H3/t15-,16-,17+,18-,19+,23-,24+,25+/m0/s1
InChIKeyJATZQTKLRUQDOB-VYXBSXJOSA-N
XLogP4.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-4,13-dihydroxy-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 (4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-4,13-dihydroxy-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 (4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-4,13-dihydroxy-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 10834965) is (4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-4,13-dihydroxy-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 (4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-4,13-dihydroxy-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 (4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-4,13-dihydroxy-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(COC5=O)[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H]12.
What is the InChIKey of (4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-4,13-dihydroxy-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 JATZQTKLRUQDOB-VYXBSXJOSA-N. The full InChI is InChI=1S/C25H38O4/c1-22(2)8-6-9-23(3)16(22)7-10-24(4)17(23)12-19(27)25(5)18(24)11-15(26)14-13-29-21(28)20(14)25/h15-19,26-27H,6-13H2,1-5H3/t15-,16-,17+,18-,19+,23-,24+,25+/m0/s1.
What are the key properties of (4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-4,13-dihydroxy-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?
(4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-4,13-dihydroxy-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 402.58 g/mol, XLogP of 4.24, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-4,13-dihydroxy-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 10834965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).