[(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

C32H49NO2 — CID 162850322

IUPAC[(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
SMILESCC[C@H](C)Cn1cc2c(c1)[C@@]1(C)[C@H](OC(C)=O)C[C@H]3[C@@]4(C)CCCC(C)(C)[C@H]4CC[C@@]3(C)[C@@H]1C=C2
InChIInChI=1S/C32H49NO2/c1-9-21(2)18-33-19-23-11-12-26-31(7)16-13-25-29(4,5)14-10-15-30(25,6)27(31)17-28(35-22(3)34)32(26,8)24(23)20-33/h11-12,19-21,25-28H,9-10,13-18H2,1-8H3/t21-,25+,26-,27-,28+,30-,31-,32+/m0/s1
InChIKeyAFDRVSPGMZYQJQ-UPGXHHLBSA-N
MW479.75 g/mol
LogP8.02
Rot. Bonds4

About [(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

[(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 (PubChem CID 162850322) has the molecular formula C32H49NO2 and a molecular weight of 479.75 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162850322
Molecular FormulaC32H49NO2
Molecular Weight479.75 g/mol
Exact Mass479.38
IUPAC Name[(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
SMILESCC[C@H](C)Cn1cc2c(c1)[C@@]1(C)[C@H](OC(C)=O)C[C@H]3[C@@]4(C)CCCC(C)(C)[C@H]4CC[C@@]3(C)[C@@H]1C=C2
InChIInChI=1S/C32H49NO2/c1-9-21(2)18-33-19-23-11-12-26-31(7)16-13-25-29(4,5)14-10-15-30(25,6)27(31)17-28(35-22(3)34)32(26,8)24(23)20-33/h11-12,19-21,25-28H,9-10,13-18H2,1-8H3/t21-,25+,26-,27-,28+,30-,31-,32+/m0/s1
InChIKeyAFDRVSPGMZYQJQ-UPGXHHLBSA-N
XLogP8.02
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.75
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(4aS,4bS,6R,6aR,7S,10aS,10bR,12aS)-7-acetyloxy-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
CID 162938635
(4-hydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[1,2-g][1]benzofuran-13-yl) acetate
CID 23425019
2-[(1S,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-acetyloxy-1,4-dimethoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-phenanthro[2,1-e]isoindol-2-yl]acetic acid
CID 52951512
[(5bR,11aS,13R,13aS)-5b,8,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 162939121
[(4S,5aS,5bR,7aS,11aS,11bR,13R,13aR,13bS)-13-acetyloxy-5b,8,8,11a,13a-pentamethyl-2-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-4H-phenanthro[1,2-g][1]benzofuran-4-yl] acetate
CID 10838647
methyl (1R,4aS,4bR,6aS,10aS,10bR,12S,12aS)-12-acetyloxy-1-formyl-4b,7,7,10a,12a-pentamethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-2-carboxylate
CID 162898708
[(1S,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)-1-acetyloxy-5b,8,8,11a,13a-pentamethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 3012497
(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
[(1S,5aR,5bS,7aR,11aS,11bR,13S,13aR,13bS)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 162983284
[(1R,4S,9R,10S,11R,13S,15R)-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 162968854

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@H](C)Cn1cc2c(c1)[C@@]1(C)[C@H](OC(C)=O)C[C@H]3[C@@]4(C)CCCC(C)(C)[C@H]4CC[C@@]3(C)[C@@H]1C=C2.
What is the InChIKey of [(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?
The InChIKey is AFDRVSPGMZYQJQ-UPGXHHLBSA-N. The full InChI is InChI=1S/C32H49NO2/c1-9-21(2)18-33-19-23-11-12-26-31(7)16-13-25-29(4,5)14-10-15-30(25,6)27(31)17-28(35-22(3)34)32(26,8)24(23)20-33/h11-12,19-21,25-28H,9-10,13-18H2,1-8H3/t21-,25+,26-,27-,28+,30-,31-,32+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 479.75 g/mol, XLogP of 8.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162850322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).