[(3S,5aS,5bR,8R,9R,11aR,11bR,13S,13aS)-8-ethyl-13-hydroxy-3,5b,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] propanoate

C30H46O5 — CID 11762657

IUPAC[(3S,5aS,5bR,8R,9R,11aR,11bR,13S,13aS)-8-ethyl-13-hydroxy-3,5b,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] propanoate
SMILESCCC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@@]3(C)[C@@H]4CCC5=C(C(=O)O[C@H]5C)[C@@]4(C)[C@@H](O)C[C@@H]32)[C@@]1(C)CC
InChIInChI=1S/C30H46O5/c1-8-24(32)35-23-13-15-28(5)19(27(23,4)9-2)12-14-29(6)20-11-10-18-17(3)34-26(33)25(18)30(20,7)22(31)16-21(28)29/h17,19-23,31H,8-16H2,1-7H3/t17-,19?,20-,21+,22-,23+,27+,28-,29-,30+/m0/s1
InChIKeyKGWYOVQTMLIBDJ-KBQXCJJMSA-N
MW486.69 g/mol
LogP5.98
Rot. Bonds3

About [(3S,5aS,5bR,8R,9R,11aR,11bR,13S,13aS)-8-ethyl-13-hydroxy-3,5b,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] propanoate

[(3S,5aS,5bR,8R,9R,11aR,11bR,13S,13aS)-8-ethyl-13-hydroxy-3,5b,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] propanoate (PubChem CID 11762657) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is [(3S,5aS,5bR,8R,9R,11aR,11bR,13S,13aS)-8-ethyl-13-hydroxy-3,5b,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] propanoate.

Molecular Properties

Compound Name[(3S,5aS,5bR,8R,9R,11aR,11bR,13S,13aS)-8-ethyl-13-hydroxy-3,5b,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] propanoate
PubChem CID11762657
Molecular FormulaC30H46O5
Molecular Weight486.69 g/mol
Exact Mass486.33
IUPAC Name[(3S,5aS,5bR,8R,9R,11aR,11bR,13S,13aS)-8-ethyl-13-hydroxy-3,5b,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] propanoate
SMILESCCC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@@]3(C)[C@@H]4CCC5=C(C(=O)O[C@H]5C)[C@@]4(C)[C@@H](O)C[C@@H]32)[C@@]1(C)CC
InChIInChI=1S/C30H46O5/c1-8-24(32)35-23-13-15-28(5)19(27(23,4)9-2)12-14-29(6)20-11-10-18-17(3)34-26(33)25(18)30(20,7)22(31)16-21(28)29/h17,19-23,31H,8-16H2,1-7H3/t17-,19?,20-,21+,22-,23+,27+,28-,29-,30+/m0/s1
InChIKeyKGWYOVQTMLIBDJ-KBQXCJJMSA-N
XLogP5.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S,5aS,5bR,8R,9R,11aR,11bR,13S,13aS)-8-ethyl-13-hydroxy-3,5b,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] propanoate with MolForge

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Related Compounds

[(3R,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-8-ethyl-3,5b,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] (3S)-3-hydroxybutanoate
CID 162844117
[(3S,5aS,5bR,8S,11aS,11bR,13S,13aS)-8-ethyl-3,5b,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] 3-hydroxybutanoate
CID 11799566
[(3S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-8-ethyl-3,5b,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] (3S)-3-hydroxypentanoate
CID 162849139
[(1S)-1-[(3S,5bR,8S,11aR,13R,13aS)-13-hydroxy-3,5b,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-8-yl]ethyl] acetate
CID 162845631
[(2'S,3R,5aS,5bR,11aR,13S,13aS)-2',3,5b,11a,13a-pentamethyl-1-oxospiro[4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-8,1'-cyclopropane]-13-yl] 3-hydroxybutanoate
CID 10458586
[8-(1-acetyloxyethyl)-3,5b,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] 3-hydroxybutanoate
CID 5231323
[(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
[(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-2-hydroxy-5,9-dimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanoate
CID 44584558
[(2'S,3R,4R,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-4-hydroxy-2',3,5b,11a,13a-pentamethyl-1-oxospiro[4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-8,1'-cyclopropane]-13-yl] (3S)-3-hydroxybutanoate
CID 162899886
[(1S,3R,8R,10R,11R,12R,15R,16R,17S)-5,12,16-trimethyl-6-oxo-15-propanoyloxy-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-16-yl]methyl propanoate
CID 132531452
(E)-2-[(E)-2-[(1R,5R,6R,8aR)-5,8a-dimethyl-2-methylidene-6-propanoyloxy-5-(propanoyloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoic acid
CID 25054090
(3bR,5aR,6S,9aR,9bR)-1-hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-1,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][2]benzofuran-3-one
CID 10544718

Frequently Asked Questions

What is the IUPAC name of [(3S,5aS,5bR,8R,9R,11aR,11bR,13S,13aS)-8-ethyl-13-hydroxy-3,5b,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] propanoate?
The IUPAC name of [(3S,5aS,5bR,8R,9R,11aR,11bR,13S,13aS)-8-ethyl-13-hydroxy-3,5b,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] propanoate (CID 11762657) is [(3S,5aS,5bR,8R,9R,11aR,11bR,13S,13aS)-8-ethyl-13-hydroxy-3,5b,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] propanoate.
What is the SMILES notation for [(3S,5aS,5bR,8R,9R,11aR,11bR,13S,13aS)-8-ethyl-13-hydroxy-3,5b,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] propanoate?
The canonical SMILES for [(3S,5aS,5bR,8R,9R,11aR,11bR,13S,13aS)-8-ethyl-13-hydroxy-3,5b,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] propanoate is CCC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@@]3(C)[C@@H]4CCC5=C(C(=O)O[C@H]5C)[C@@]4(C)[C@@H](O)C[C@@H]32)[C@@]1(C)CC.
What is the InChIKey of [(3S,5aS,5bR,8R,9R,11aR,11bR,13S,13aS)-8-ethyl-13-hydroxy-3,5b,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] propanoate?
The InChIKey is KGWYOVQTMLIBDJ-KBQXCJJMSA-N. The full InChI is InChI=1S/C30H46O5/c1-8-24(32)35-23-13-15-28(5)19(27(23,4)9-2)12-14-29(6)20-11-10-18-17(3)34-26(33)25(18)30(20,7)22(31)16-21(28)29/h17,19-23,31H,8-16H2,1-7H3/t17-,19?,20-,21+,22-,23+,27+,28-,29-,30+/m0/s1.
What are the key properties of [(3S,5aS,5bR,8R,9R,11aR,11bR,13S,13aS)-8-ethyl-13-hydroxy-3,5b,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] propanoate?
[(3S,5aS,5bR,8R,9R,11aR,11bR,13S,13aS)-8-ethyl-13-hydroxy-3,5b,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] propanoate has a molecular weight of 486.69 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5aS,5bR,8R,9R,11aR,11bR,13S,13aS)-8-ethyl-13-hydroxy-3,5b,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] propanoate is sourced from PubChem (CID 11762657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).