[(3aS,4S,5bR,11aS,13aS,13bS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-13-oxo-1,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate

C29H46O5 — CID 23424750

IUPAC[(3aS,4S,5bR,11aS,13aS,13bS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-13-oxo-1,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate
SMILESCCC1(C)CCC[C@@]2(C)C1CC[C@]1(C)C2CC(=O)[C@@]2(C)C1C[C@H](OC(C)=O)[C@@H]1[C@@H]2COC1(C)O
InChIInChI=1S/C29H46O5/c1-8-25(3)11-9-12-26(4)20(25)10-13-27(5)21(26)15-23(31)28(6)18-16-33-29(7,32)24(18)19(14-22(27)28)34-17(2)30/h18-22,24,32H,8-16H2,1-7H3/t18-,19-,20?,21?,22?,24-,25?,26-,27+,28+,29?/m0/s1
InChIKeyASOJSYCLDMSCAP-ONGUHLQRSA-N
MW474.68 g/mol
LogP5.53
Rot. Bonds2

About [(3aS,4S,5bR,11aS,13aS,13bS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-13-oxo-1,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate

[(3aS,4S,5bR,11aS,13aS,13bS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-13-oxo-1,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate (PubChem CID 23424750) has the molecular formula C29H46O5 and a molecular weight of 474.68 g/mol. Its IUPAC name is [(3aS,4S,5bR,11aS,13aS,13bS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-13-oxo-1,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate.

Molecular Properties

Compound Name[(3aS,4S,5bR,11aS,13aS,13bS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-13-oxo-1,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate
PubChem CID23424750
Molecular FormulaC29H46O5
Molecular Weight474.68 g/mol
Exact Mass474.33
IUPAC Name[(3aS,4S,5bR,11aS,13aS,13bS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-13-oxo-1,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate
SMILESCCC1(C)CCC[C@@]2(C)C1CC[C@]1(C)C2CC(=O)[C@@]2(C)C1C[C@H](OC(C)=O)[C@@H]1[C@@H]2COC1(C)O
InChIInChI=1S/C29H46O5/c1-8-25(3)11-9-12-26(4)20(25)10-13-27(5)21(26)15-23(31)28(6)18-16-33-29(7,32)24(18)19(14-22(27)28)34-17(2)30/h18-22,24,32H,8-16H2,1-7H3/t18-,19-,20?,21?,22?,24-,25?,26-,27+,28+,29?/m0/s1
InChIKeyASOJSYCLDMSCAP-ONGUHLQRSA-N
XLogP5.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aS,4S,5bR,11aS,13aS,13bS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-13-oxo-1,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate with MolForge

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Related Compounds

(3S,4S,5aS,5bR,7aS,8S,11aS,11bR,13aS,13bS)-8-ethyl-4-hydroxy-3,5b,8,11a,13a-pentamethyl-3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,13-dione
CID 23426941
[(3aS,4S,5bR,8S,11aS,13S,13aS,13bS)-8-ethyl-4-hydroxy-3,5b,8,11a,13a-pentamethyl-1-oxo-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 162855297
(8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl) acetate
CID 73319345
[(1S,4aS,6R,6aS,7S,9R,10bR)-8-acetyl-1-ethyl-7-formyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate
CID 163191324
(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
[(3S,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl] acetate
CID 15819211
[9-(hydroxymethyl)-5,9,13-trimethyl-22-oxo-21,24-dioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-2-yl] acetate
CID 163107474
[(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
[(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,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,3R,4aS,4bR,6aS,7R,10aS,10bR,12R,12aS)-2-acetyl-7-ethyl-1-formyl-12-hydroxy-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] 3-hydroxypentanoate
CID 23424943
[(1R,4S,5R,9R,10S,11R,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 163037849

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,5bR,11aS,13aS,13bS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-13-oxo-1,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate?
The IUPAC name of [(3aS,4S,5bR,11aS,13aS,13bS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-13-oxo-1,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate (CID 23424750) is [(3aS,4S,5bR,11aS,13aS,13bS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-13-oxo-1,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate.
What is the SMILES notation for [(3aS,4S,5bR,11aS,13aS,13bS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-13-oxo-1,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate?
The canonical SMILES for [(3aS,4S,5bR,11aS,13aS,13bS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-13-oxo-1,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate is CCC1(C)CCC[C@@]2(C)C1CC[C@]1(C)C2CC(=O)[C@@]2(C)C1C[C@H](OC(C)=O)[C@@H]1[C@@H]2COC1(C)O.
What is the InChIKey of [(3aS,4S,5bR,11aS,13aS,13bS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-13-oxo-1,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate?
The InChIKey is ASOJSYCLDMSCAP-ONGUHLQRSA-N. The full InChI is InChI=1S/C29H46O5/c1-8-25(3)11-9-12-26(4)20(25)10-13-27(5)21(26)15-23(31)28(6)18-16-33-29(7,32)24(18)19(14-22(27)28)34-17(2)30/h18-22,24,32H,8-16H2,1-7H3/t18-,19-,20?,21?,22?,24-,25?,26-,27+,28+,29?/m0/s1.
What are the key properties of [(3aS,4S,5bR,11aS,13aS,13bS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-13-oxo-1,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate?
[(3aS,4S,5bR,11aS,13aS,13bS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-13-oxo-1,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate has a molecular weight of 474.68 g/mol, XLogP of 5.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,5bR,11aS,13aS,13bS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-13-oxo-1,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate is sourced from PubChem (CID 23424750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).