[(1R,5aS,5bS,7aS,11aS,11bR,13S,13aS,13bS)-13-acetyloxy-1-hydroxy-8,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-5b-yl]methyl acetate

C29H44O6 — CID 162882803

IUPAC[(1R,5aS,5bS,7aS,11aS,11bR,13S,13aS,13bS)-13-acetyloxy-1-hydroxy-8,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-5b-yl]methyl acetate
SMILESCC(=O)OC[C@@]12CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1C[C@H](OC(C)=O)[C@]1(C)[C@@H]3C(=CC[C@@H]21)CO[C@H]3O
InChIInChI=1S/C29H44O6/c1-17(30)34-16-29-13-10-20-26(3,4)11-7-12-27(20,5)22(29)14-23(35-18(2)31)28(6)21(29)9-8-19-15-33-25(32)24(19)28/h8,20-25,32H,7,9-16H2,1-6H3/t20-,21+,22+,23-,24+,25+,27-,28+,29+/m0/s1
InChIKeyRYAKMXYURBKSKR-RAGQBINASA-N
MW488.67 g/mol
LogP5.03
Rot. Bonds3

About [(1R,5aS,5bS,7aS,11aS,11bR,13S,13aS,13bS)-13-acetyloxy-1-hydroxy-8,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-5b-yl]methyl acetate

[(1R,5aS,5bS,7aS,11aS,11bR,13S,13aS,13bS)-13-acetyloxy-1-hydroxy-8,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-5b-yl]methyl acetate (PubChem CID 162882803) has the molecular formula C29H44O6 and a molecular weight of 488.67 g/mol. Its IUPAC name is [(1R,5aS,5bS,7aS,11aS,11bR,13S,13aS,13bS)-13-acetyloxy-1-hydroxy-8,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-5b-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,5aS,5bS,7aS,11aS,11bR,13S,13aS,13bS)-13-acetyloxy-1-hydroxy-8,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-5b-yl]methyl acetate
PubChem CID162882803
Molecular FormulaC29H44O6
Molecular Weight488.67 g/mol
Exact Mass488.31
IUPAC Name[(1R,5aS,5bS,7aS,11aS,11bR,13S,13aS,13bS)-13-acetyloxy-1-hydroxy-8,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-5b-yl]methyl acetate
SMILESCC(=O)OC[C@@]12CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1C[C@H](OC(C)=O)[C@]1(C)[C@@H]3C(=CC[C@@H]21)CO[C@H]3O
InChIInChI=1S/C29H44O6/c1-17(30)34-16-29-13-10-20-26(3,4)11-7-12-27(20,5)22(29)14-23(35-18(2)31)28(6)21(29)9-8-19-15-33-25(32)24(19)28/h8,20-25,32H,7,9-16H2,1-6H3/t20-,21+,22+,23-,24+,25+,27-,28+,29+/m0/s1
InChIKeyRYAKMXYURBKSKR-RAGQBINASA-N
XLogP5.03
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 ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,5aS,5bS,7aS,11aS,11bR,13S,13aS,13bS)-13-acetyloxy-1-hydroxy-8,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-5b-yl]methyl acetate with MolForge

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Related Compounds

[(1R,5bR,8R,11aR,13S,13aS,13bS)-13-acetyloxy-1-hydroxy-5b,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-8-yl]methyl acetate
CID 162986579
[(5bR,11aR,13S,13aS)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-9-oxo-3,5,5a,6,7,7a,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 23426323
(8-acetyl-6-acetyloxy-7-formyl-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-4a-yl)methyl acetate
CID 163111152
(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,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
[(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
[(1S,5aS,9R,9aS,9bS)-1-acetyloxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] acetate
CID 162946086
[(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
[(1S,5aR,7aS,11aS,11bR,13aS,13bR)-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate
CID 11994181
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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,5aS,5bS,7aS,11aS,11bR,13S,13aS,13bS)-13-acetyloxy-1-hydroxy-8,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-5b-yl]methyl acetate?
The IUPAC name of [(1R,5aS,5bS,7aS,11aS,11bR,13S,13aS,13bS)-13-acetyloxy-1-hydroxy-8,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-5b-yl]methyl acetate (CID 162882803) is [(1R,5aS,5bS,7aS,11aS,11bR,13S,13aS,13bS)-13-acetyloxy-1-hydroxy-8,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-5b-yl]methyl acetate.
What is the SMILES notation for [(1R,5aS,5bS,7aS,11aS,11bR,13S,13aS,13bS)-13-acetyloxy-1-hydroxy-8,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-5b-yl]methyl acetate?
The canonical SMILES for [(1R,5aS,5bS,7aS,11aS,11bR,13S,13aS,13bS)-13-acetyloxy-1-hydroxy-8,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-5b-yl]methyl acetate is CC(=O)OC[C@@]12CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1C[C@H](OC(C)=O)[C@]1(C)[C@@H]3C(=CC[C@@H]21)CO[C@H]3O.
What is the InChIKey of [(1R,5aS,5bS,7aS,11aS,11bR,13S,13aS,13bS)-13-acetyloxy-1-hydroxy-8,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-5b-yl]methyl acetate?
The InChIKey is RYAKMXYURBKSKR-RAGQBINASA-N. The full InChI is InChI=1S/C29H44O6/c1-17(30)34-16-29-13-10-20-26(3,4)11-7-12-27(20,5)22(29)14-23(35-18(2)31)28(6)21(29)9-8-19-15-33-25(32)24(19)28/h8,20-25,32H,7,9-16H2,1-6H3/t20-,21+,22+,23-,24+,25+,27-,28+,29+/m0/s1.
What are the key properties of [(1R,5aS,5bS,7aS,11aS,11bR,13S,13aS,13bS)-13-acetyloxy-1-hydroxy-8,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-5b-yl]methyl acetate?
[(1R,5aS,5bS,7aS,11aS,11bR,13S,13aS,13bS)-13-acetyloxy-1-hydroxy-8,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-5b-yl]methyl acetate has a molecular weight of 488.67 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5aS,5bS,7aS,11aS,11bR,13S,13aS,13bS)-13-acetyloxy-1-hydroxy-8,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-5b-yl]methyl acetate is sourced from PubChem (CID 162882803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).