(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

C27H42O4 — CID 23426941

IUPAC(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
SMILESCC[C@@]1(C)CCC[C@]2(C)[C@H]3CC(=O)[C@]4(C)[C@H]5C(=O)OC(C)C5[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C27H42O4/c1-7-24(3)10-8-11-25(4)17(24)9-12-26(5)18(25)14-20(29)27(6)19(26)13-16(28)21-15(2)31-23(30)22(21)27/h15-19,21-22,28H,7-14H2,1-6H3/t15?,16-,17-,18+,19-,21?,22+,24-,25-,26+,27+/m0/s1
InChIKeyUPOWRANTVKEQGR-ABRRAMDPSA-N
MW430.63 g/mol
LogP5.16
Rot. Bonds1

About (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

(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 (PubChem CID 23426941) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23426941
Molecular FormulaC27H42O4
Molecular Weight430.63 g/mol
Exact Mass430.31
IUPAC Name(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
SMILESCC[C@@]1(C)CCC[C@]2(C)[C@H]3CC(=O)[C@]4(C)[C@H]5C(=O)OC(C)C5[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C27H42O4/c1-7-24(3)10-8-11-25(4)17(24)9-12-26(5)18(25)14-20(29)27(6)19(26)13-16(28)21-15(2)31-23(30)22(21)27/h15-19,21-22,28H,7-14H2,1-6H3/t15?,16-,17-,18+,19-,21?,22+,24-,25-,26+,27+/m0/s1
InChIKeyUPOWRANTVKEQGR-ABRRAMDPSA-N
XLogP5.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

[(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
[(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
[(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
[(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
(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
(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
(3aS,3bS,5aR,7S,9aS,9bR)-7-hydroxy-3b,6,6,9a-tetramethyl-5,5a,7,8,9,9b,10,11-octahydro-3aH-naphtho[1,2-g][1]benzofuran-2,4-dione
CID 71578892
(1R,4S,5S,9R,10S,11S,13S)-11-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one
CID 102348738
(1R,4aS,4bR,6aR,10aS,10bS,12aS)-4b,7,7,10a,12a-pentamethyl-12-oxo-4,4a,5,6,6a,8,9,10,10b,11-decahydro-1H-chrysene-1,2-dicarbaldehyde
CID 163013359
(4R,4aS,6R,6aR,7S,10aR,11aR,11bR)-6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one
CID 124870872

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@]1(C)CCC[C@]2(C)[C@H]3CC(=O)[C@]4(C)[C@H]5C(=O)OC(C)C5[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is UPOWRANTVKEQGR-ABRRAMDPSA-N. The full InChI is InChI=1S/C27H42O4/c1-7-24(3)10-8-11-25(4)17(24)9-12-26(5)18(25)14-20(29)27(6)19(26)13-16(28)21-15(2)31-23(30)22(21)27/h15-19,21-22,28H,7-14H2,1-6H3/t15?,16-,17-,18+,19-,21?,22+,24-,25-,26+,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 430.63 g/mol, XLogP of 5.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23426941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).