[(1S,4S,5bS,11aR,13aS,13bR)-1-acetyloxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate

C29H44O6 — CID 11225560

IUPAC[(1S,4S,5bS,11aR,13aS,13bR)-1-acetyloxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate
SMILESCC(=O)O[C@@H]1OC=C2[C@@H](OC(C)=O)CC3[C@]4(C)CCC5C(C)(C)CCC[C@]5(CO)C4CC[C@]3(C)[C@H]21
InChIInChI=1S/C29H44O6/c1-17(31)34-20-14-23-27(5)12-8-21-26(3,4)10-7-11-29(21,16-30)22(27)9-13-28(23,6)24-19(20)15-33-25(24)35-18(2)32/h15,20-25,30H,7-14,16H2,1-6H3/t20-,21?,22?,23?,24+,25-,27+,28-,29+/m0/s1
InChIKeyWJXDNRYRYAGILU-MCPRYKCGSA-N
MW488.67 g/mol
LogP5.38
Rot. Bonds3

About [(1S,4S,5bS,11aR,13aS,13bR)-1-acetyloxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate

[(1S,4S,5bS,11aR,13aS,13bR)-1-acetyloxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate (PubChem CID 11225560) has the molecular formula C29H44O6 and a molecular weight of 488.67 g/mol. Its IUPAC name is [(1S,4S,5bS,11aR,13aS,13bR)-1-acetyloxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate.

Molecular Properties

Compound Name[(1S,4S,5bS,11aR,13aS,13bR)-1-acetyloxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate
PubChem CID11225560
Molecular FormulaC29H44O6
Molecular Weight488.67 g/mol
Exact Mass488.31
IUPAC Name[(1S,4S,5bS,11aR,13aS,13bR)-1-acetyloxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate
SMILESCC(=O)O[C@@H]1OC=C2[C@@H](OC(C)=O)CC3[C@]4(C)CCC5C(C)(C)CCC[C@]5(CO)C4CC[C@]3(C)[C@H]21
InChIInChI=1S/C29H44O6/c1-17(31)34-20-14-23-27(5)12-8-21-26(3,4)10-7-11-29(21,16-30)22(27)9-13-28(23,6)24-19(20)15-33-25(24)35-18(2)32/h15,20-25,30H,7-14,16H2,1-6H3/t20-,21?,22?,23?,24+,25-,27+,28-,29+/m0/s1
InChIKeyWJXDNRYRYAGILU-MCPRYKCGSA-N
XLogP5.38
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,4S,5bS,11aR,13aS,13bR)-1-acetyloxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate with MolForge

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Related Compounds

[(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate
CID 25159223
[(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
[8-acetyl-4a-(hydroxymethyl)-1,1,6a,10b-tetramethyl-9-oxo-3,4,4b,5,6,10,10a,11,12,12a-decahydro-2H-chrysen-6-yl] acetate
CID 163113432
[(4aR,6S,6aS,7R,10bR)-8-acetyl-7-formyl-4a-(hydroxymethyl)-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
CID 162918684
[(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
(5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl) acetate
CID 72758023
(1,3-diacetyloxy-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-11-yl) acetate
CID 14589183
(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
[(1S,2R,5S,10R,11S,13R,16S,18S,20S)-17-acetyl-18-hydroxy-2,6,6,20-tetramethyl-15-oxo-14-oxapentacyclo[11.6.1.02,11.05,10.016,20]icosan-10-yl]methyl acetate
CID 23424927
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
[(3S,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl] acetate
CID 15819211
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5bS,11aR,13aS,13bR)-1-acetyloxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate?
The IUPAC name of [(1S,4S,5bS,11aR,13aS,13bR)-1-acetyloxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate (CID 11225560) is [(1S,4S,5bS,11aR,13aS,13bR)-1-acetyloxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate.
What is the SMILES notation for [(1S,4S,5bS,11aR,13aS,13bR)-1-acetyloxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate?
The canonical SMILES for [(1S,4S,5bS,11aR,13aS,13bR)-1-acetyloxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate is CC(=O)O[C@@H]1OC=C2[C@@H](OC(C)=O)CC3[C@]4(C)CCC5C(C)(C)CCC[C@]5(CO)C4CC[C@]3(C)[C@H]21.
What is the InChIKey of [(1S,4S,5bS,11aR,13aS,13bR)-1-acetyloxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate?
The InChIKey is WJXDNRYRYAGILU-MCPRYKCGSA-N. The full InChI is InChI=1S/C29H44O6/c1-17(31)34-20-14-23-27(5)12-8-21-26(3,4)10-7-11-29(21,16-30)22(27)9-13-28(23,6)24-19(20)15-33-25(24)35-18(2)32/h15,20-25,30H,7-14,16H2,1-6H3/t20-,21?,22?,23?,24+,25-,27+,28-,29+/m0/s1.
What are the key properties of [(1S,4S,5bS,11aR,13aS,13bR)-1-acetyloxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate?
[(1S,4S,5bS,11aR,13aS,13bR)-1-acetyloxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate has a molecular weight of 488.67 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5bS,11aR,13aS,13bR)-1-acetyloxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate is sourced from PubChem (CID 11225560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).