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

C25H36O3 — CID 15538071

IUPAC(5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-5a,6,7,7a,9,10,11,11b,12,13-decahydro-5H-phenanthro[2,1-e][2]benzofuran-4-one
SMILESCC1(C)CCC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)c5cocc5C(=O)C[C@H]4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C25H36O3/c1-22(2)8-6-9-23(3)18(22)7-10-24(4)19(23)12-21(27)25(5)16-14-28-13-15(16)17(26)11-20(24)25/h13-14,18-21,27H,6-12H2,1-5H3/t18-,19+,20-,21+,23-,24+,25+/m0/s1
InChIKeyOBGAYCPJDDFTFT-JAVRITLLSA-N
MW384.56 g/mol
LogP5.75
Rot. Bonds

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

(5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-5a,6,7,7a,9,10,11,11b,12,13-decahydro-5H-phenanthro[2,1-e][2]benzofuran-4-one (PubChem CID 15538071) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is (5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-5a,6,7,7a,9,10,11,11b,12,13-decahydro-5H-phenanthro[2,1-e][2]benzofuran-4-one.

Molecular Properties

Compound Name(5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-5a,6,7,7a,9,10,11,11b,12,13-decahydro-5H-phenanthro[2,1-e][2]benzofuran-4-one
PubChem CID15538071
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Name(5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-5a,6,7,7a,9,10,11,11b,12,13-decahydro-5H-phenanthro[2,1-e][2]benzofuran-4-one
SMILESCC1(C)CCC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)c5cocc5C(=O)C[C@H]4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C25H36O3/c1-22(2)8-6-9-23(3)18(22)7-10-24(4)19(23)12-21(27)25(5)16-14-28-13-15(16)17(26)11-20(24)25/h13-14,18-21,27H,6-12H2,1-5H3/t18-,19+,20-,21+,23-,24+,25+/m0/s1
InChIKeyOBGAYCPJDDFTFT-JAVRITLLSA-N
XLogP5.75
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-5a,6,7,7a,9,10,11,11b,12,13-decahydro-5H-phenanthro[2,1-e][2]benzofuran-4-one?
The IUPAC name of (5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-5a,6,7,7a,9,10,11,11b,12,13-decahydro-5H-phenanthro[2,1-e][2]benzofuran-4-one (CID 15538071) is (5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-5a,6,7,7a,9,10,11,11b,12,13-decahydro-5H-phenanthro[2,1-e][2]benzofuran-4-one.
What is the SMILES notation for (5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-5a,6,7,7a,9,10,11,11b,12,13-decahydro-5H-phenanthro[2,1-e][2]benzofuran-4-one?
The canonical SMILES for (5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-5a,6,7,7a,9,10,11,11b,12,13-decahydro-5H-phenanthro[2,1-e][2]benzofuran-4-one is CC1(C)CCC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)c5cocc5C(=O)C[C@H]4[C@]3(C)CC[C@@H]12.
What is the InChIKey of (5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-5a,6,7,7a,9,10,11,11b,12,13-decahydro-5H-phenanthro[2,1-e][2]benzofuran-4-one?
The InChIKey is OBGAYCPJDDFTFT-JAVRITLLSA-N. The full InChI is InChI=1S/C25H36O3/c1-22(2)8-6-9-23(3)18(22)7-10-24(4)19(23)12-21(27)25(5)16-14-28-13-15(16)17(26)11-20(24)25/h13-14,18-21,27H,6-12H2,1-5H3/t18-,19+,20-,21+,23-,24+,25+/m0/s1.
What are the key properties of (5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-5a,6,7,7a,9,10,11,11b,12,13-decahydro-5H-phenanthro[2,1-e][2]benzofuran-4-one?
(5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-5a,6,7,7a,9,10,11,11b,12,13-decahydro-5H-phenanthro[2,1-e][2]benzofuran-4-one has a molecular weight of 384.56 g/mol, XLogP of 5.75, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-5a,6,7,7a,9,10,11,11b,12,13-decahydro-5H-phenanthro[2,1-e][2]benzofuran-4-one is sourced from PubChem (CID 15538071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).