[(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

C27H40O5 — CID 25159223

IUPAC[(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
SMILESCC(=O)O[C@@H]1OC(=O)C2=CC[C@@H]3[C@](C)(CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)CCC[C@@]34CO)[C@H]21
InChIInChI=1S/C27H40O5/c1-16(29)31-23-21-17(22(30)32-23)7-8-19-25(4)13-9-18-24(2,3)11-6-12-27(18,15-28)20(25)10-14-26(19,21)5/h7,18-21,23,28H,6,8-15H2,1-5H3/t18-,19-,20-,21+,23+,25-,26-,27+/m0/s1
InChIKeyHZNSTAFUGUGFAZ-JMJANOEMSA-N
MW444.61 g/mol
LogP5.02
Rot. Bonds2

About [(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

[(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 (PubChem CID 25159223) has the molecular formula C27H40O5 and a molecular weight of 444.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID25159223
Molecular FormulaC27H40O5
Molecular Weight444.61 g/mol
Exact Mass444.29
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1OC(=O)C2=CC[C@@H]3[C@](C)(CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)CCC[C@@]34CO)[C@H]21
InChIInChI=1S/C27H40O5/c1-16(29)31-23-21-17(22(30)32-23)7-8-19-25(4)13-9-18-24(2,3)11-6-12-27(18,15-28)20(25)10-14-26(19,21)5/h7,18-21,23,28H,6,8-15H2,1-5H3/t18-,19-,20-,21+,23+,25-,26-,27+/m0/s1
InChIKeyHZNSTAFUGUGFAZ-JMJANOEMSA-N
XLogP5.02
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

(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
[(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
[(1R,6S,9aS,9bR)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate
CID 10784766
[(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
[(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
[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
(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
(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,4bS,10aR)-2-formyl-4b,8,8,10a-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]methyl acetate
CID 23425393
[(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
(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1OC(=O)C2=CC[C@@H]3[C@](C)(CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)CCC[C@@]34CO)[C@H]21.
What is the InChIKey of [(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?
The InChIKey is HZNSTAFUGUGFAZ-JMJANOEMSA-N. The full InChI is InChI=1S/C27H40O5/c1-16(29)31-23-21-17(22(30)32-23)7-8-19-25(4)13-9-18-24(2,3)11-6-12-27(18,15-28)20(25)10-14-26(19,21)5/h7,18-21,23,28H,6,8-15H2,1-5H3/t18-,19-,20-,21+,23+,25-,26-,27+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 444.61 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 25159223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).