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

C31H47NO7 — CID 52951512

IUPAC2-[(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
SMILESCO[C@@H]1C[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]2(C)C2=C1C(=O)N(CC(=O)O)[C@H]2OC
InChIInChI=1S/C31H47NO7/c1-17(33)39-22-15-20-29(4)12-9-11-28(2,3)19(29)10-13-30(20,5)21-14-18(37-7)24-25(31(21,22)6)27(38-8)32(26(24)36)16-23(34)35/h18-22,27H,9-16H2,1-8H3,(H,34,35)/t18-,19+,20-,21+,22-,27+,29+,30-,31-/m1/s1
InChIKeyQLJSXEAEXPZDDV-YDBMMNQKSA-N
MW545.72 g/mol
LogP4.81
Rot. Bonds5

About 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

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 (PubChem CID 52951512) has the molecular formula C31H47NO7 and a molecular weight of 545.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID52951512
Molecular FormulaC31H47NO7
Molecular Weight545.72 g/mol
Exact Mass545.34
IUPAC Name2-[(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
SMILESCO[C@@H]1C[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]2(C)C2=C1C(=O)N(CC(=O)O)[C@H]2OC
InChIInChI=1S/C31H47NO7/c1-17(33)39-22-15-20-29(4)12-9-11-28(2,3)19(29)10-13-30(20,5)21-14-18(37-7)24-25(31(21,22)6)27(38-8)32(26(24)36)16-23(34)35/h18-22,27H,9-16H2,1-8H3,(H,34,35)/t18-,19+,20-,21+,22-,27+,29+,30-,31-/m1/s1
InChIKeyQLJSXEAEXPZDDV-YDBMMNQKSA-N
XLogP4.81
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.72
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[(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
[(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
(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
[(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
[(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
[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
[(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
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,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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H]1C[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]2(C)C2=C1C(=O)N(CC(=O)O)[C@H]2OC.
What is the InChIKey of 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?
The InChIKey is QLJSXEAEXPZDDV-YDBMMNQKSA-N. The full InChI is InChI=1S/C31H47NO7/c1-17(33)39-22-15-20-29(4)12-9-11-28(2,3)19(29)10-13-30(20,5)21-14-18(37-7)24-25(31(21,22)6)27(38-8)32(26(24)36)16-23(34)35/h18-22,27H,9-16H2,1-8H3,(H,34,35)/t18-,19+,20-,21+,22-,27+,29+,30-,31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 545.72 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 52951512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).