[(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

C27H40O4 — CID 162939121

IUPAC[(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
SMILESCC(=O)O[C@@H]1CC2[C@@]3(C)CCCC(C)(C)C3CC[C@@]2(C)C2CCC3=C(C(=O)OC3)[C@]21C
InChIInChI=1S/C27H40O4/c1-16(28)31-21-14-20-25(4)12-7-11-24(2,3)18(25)10-13-26(20,5)19-9-8-17-15-30-23(29)22(17)27(19,21)6/h18-21H,7-15H2,1-6H3/t18?,19?,20?,21-,25+,26+,27-/m1/s1
InChIKeyVTMMZXSCCONZLT-HDUZWIGJSA-N
MW428.61 g/mol
LogP5.84
Rot. Bonds1

About [(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

[(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 (PubChem CID 162939121) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162939121
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1CC2[C@@]3(C)CCCC(C)(C)C3CC[C@@]2(C)C2CCC3=C(C(=O)OC3)[C@]21C
InChIInChI=1S/C27H40O4/c1-16(28)31-21-14-20-25(4)12-7-11-24(2,3)18(25)10-13-26(20,5)19-9-8-17-15-30-23(29)22(17)27(19,21)6/h18-21H,7-15H2,1-6H3/t18?,19?,20?,21-,25+,26+,27-/m1/s1
InChIKeyVTMMZXSCCONZLT-HDUZWIGJSA-N
XLogP5.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

[(5aS,5bR,7aR,9S,11aR,11bS,13R,13aS)-13-hydroxy-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-9-yl] acetate
CID 162985866
[(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
[(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,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
(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
[(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
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
(3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[2,1-e][2]benzofuran-10-yl) acetate
CID 74432106
[(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
(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
8,8,11a,13a-tetramethyl-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[1,2-g][2]benzofuran-1-one
CID 163111214

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1CC2[C@@]3(C)CCCC(C)(C)C3CC[C@@]2(C)C2CCC3=C(C(=O)OC3)[C@]21C.
What is the InChIKey of [(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?
The InChIKey is VTMMZXSCCONZLT-HDUZWIGJSA-N. The full InChI is InChI=1S/C27H40O4/c1-16(28)31-21-14-20-25(4)12-7-11-24(2,3)18(25)10-13-26(20,5)19-9-8-17-15-30-23(29)22(17)27(19,21)6/h18-21H,7-15H2,1-6H3/t18?,19?,20?,21-,25+,26+,27-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 428.61 g/mol, XLogP of 5.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162939121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).