(5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1,2,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e]isoindol-3-one

C25H37NO2 — CID 163114264

IUPAC(5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1,2,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e]isoindol-3-one
SMILESCC1(C)CCC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)C5=C(C=C[C@H]4[C@]3(C)CC[C@@H]12)C(=O)NC5
InChIInChI=1S/C25H37NO2/c1-22(2)10-6-11-23(3)17(22)9-12-24(4)18-8-7-15-16(14-26-21(15)28)25(18,5)20(27)13-19(23)24/h7-8,17-20,27H,6,9-14H2,1-5H3,(H,26,28)/t17-,18-,19+,20+,23-,24-,25+/m0/s1
InChIKeyVBGJQOIQMQDGJB-IVUJLWJZSA-N
MW383.58 g/mol
LogP4.62
Rot. Bonds

About (5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1,2,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e]isoindol-3-one

(5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1,2,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e]isoindol-3-one (PubChem CID 163114264) has the molecular formula C25H37NO2 and a molecular weight of 383.58 g/mol. Its IUPAC name is (5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1,2,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e]isoindol-3-one.

Molecular Properties

Compound Name(5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1,2,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e]isoindol-3-one
PubChem CID163114264
Molecular FormulaC25H37NO2
Molecular Weight383.58 g/mol
Exact Mass383.28
IUPAC Name(5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1,2,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e]isoindol-3-one
SMILESCC1(C)CCC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)C5=C(C=C[C@H]4[C@]3(C)CC[C@@H]12)C(=O)NC5
InChIInChI=1S/C25H37NO2/c1-22(2)10-6-11-23(3)17(22)9-12-24(4)18-8-7-15-16(14-26-21(15)28)25(18,5)20(27)13-19(23)24/h7-8,17-20,27H,6,9-14H2,1-5H3,(H,26,28)/t17-,18-,19+,20+,23-,24-,25+/m0/s1
InChIKeyVBGJQOIQMQDGJB-IVUJLWJZSA-N
XLogP4.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1,2,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e]isoindol-3-one with MolForge

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Related Compounds

(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
[(3R,5aS,5bR,7aS,11aS,11bR,13S,13aS)-3-hydroxy-5b,8,8,11a,13a-pentamethyl-1-oxo-5a,6,7,7a,9,10,11,11b,12,13-decahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 162926401
[(5aS,5bR,7aS,11aS,11bR,13S,13aS)-3-acetyloxy-5b,8,8,11a,13a-pentamethyl-1-oxo-5a,6,7,7a,9,10,11,11b,12,13-decahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 102187197
(5aS,5bR,7aS,11aS,11bS,13R,13aS,13bR)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-3-one
CID 163013496
(1R,4aS,4bR,6aR,10aS,10bR,12S,12aS)-12-hydroxy-4b,7,7,10a,12a-pentamethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-1,2-dicarbaldehyde
CID 50987575
(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-3-one
CID 10960421
(1R,2S,3S,4aS,4bS,8aS,10aS)-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1-prop-2-enyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthren-3-ol
CID 102471984
(7R)-2,2,6-trimethylbicyclo[4.2.0]octan-7-ol
CID 89331828
[(5aS,5bR,7aR,11aS,11bS,13R,13aS)-5b,8,8,11a,13a-pentamethyl-2-[(2S)-2-methylbutyl]-5a,6,7,7a,9,10,11,11b,12,13-decahydrophenanthro[2,1-e]isoindol-13-yl] acetate
CID 162850322
2-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 162936021
(13-hydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1-yl) acetate
CID 163113265
(3aR,3bR,5aR,9aS,9bS)-3b,6,6,9a-tetramethyl-3a,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][1]benzofuran-2-one
CID 162992082

Frequently Asked Questions

What is the IUPAC name of (5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1,2,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e]isoindol-3-one?
The IUPAC name of (5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1,2,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e]isoindol-3-one (CID 163114264) is (5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1,2,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e]isoindol-3-one.
What is the SMILES notation for (5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1,2,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e]isoindol-3-one?
The canonical SMILES for (5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1,2,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e]isoindol-3-one is CC1(C)CCC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)C5=C(C=C[C@H]4[C@]3(C)CC[C@@H]12)C(=O)NC5.
What is the InChIKey of (5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1,2,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e]isoindol-3-one?
The InChIKey is VBGJQOIQMQDGJB-IVUJLWJZSA-N. The full InChI is InChI=1S/C25H37NO2/c1-22(2)10-6-11-23(3)17(22)9-12-24(4)18-8-7-15-16(14-26-21(15)28)25(18,5)20(27)13-19(23)24/h7-8,17-20,27H,6,9-14H2,1-5H3,(H,26,28)/t17-,18-,19+,20+,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-1,2,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e]isoindol-3-one?
(5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1,2,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e]isoindol-3-one has a molecular weight of 383.58 g/mol, XLogP of 4.62, 0 rotatable bonds, 2 hydrogen bond donors, and 2 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-1,2,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e]isoindol-3-one is sourced from PubChem (CID 163114264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).