(8R,9S,10R,13S,14S,17S)-13-ethyl-17-[2-[4-[2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]ethynyl]-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

C48H58O4 — CID 102335618

IUPAC(8R,9S,10R,13S,14S,17S)-13-ethyl-17-[2-[4-[2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]ethynyl]-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@]2(O)C#Cc1ccc(C#C[C@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@@H]5[C@H]4CC[C@@]32CC)cc1
InChIInChI=1S/C48H58O4/c1-3-45-23-19-39-37-15-11-35(49)29-33(37)9-13-41(39)43(45)21-27-47(45,51)25-17-31-5-7-32(8-6-31)18-26-48(52)28-22-44-42-14-10-34-30-36(50)12-16-38(34)40(42)20-24-46(44,48)4-2/h5-8,29-30,37-44,51-52H,3-4,9-16,19-24,27-28H2,1-2H3/t37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,47-,48-/m0/s1
InChIKeyDLLYTXQSWPAOPM-UERGXDDJSA-N
MW698.99 g/mol
LogP8.92
Rot. Bonds2

About (8R,9S,10R,13S,14S,17S)-13-ethyl-17-[2-[4-[2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]ethynyl]-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S,17S)-13-ethyl-17-[2-[4-[2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]ethynyl]-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 102335618) has the molecular formula C48H58O4 and a molecular weight of 698.99 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17S)-13-ethyl-17-[2-[4-[2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]ethynyl]-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17S)-13-ethyl-17-[2-[4-[2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]ethynyl]-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID102335618
Molecular FormulaC48H58O4
Molecular Weight698.99 g/mol
Exact Mass698.43
IUPAC Name(8R,9S,10R,13S,14S,17S)-13-ethyl-17-[2-[4-[2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]ethynyl]-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@]2(O)C#Cc1ccc(C#C[C@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@@H]5[C@H]4CC[C@@]32CC)cc1
InChIInChI=1S/C48H58O4/c1-3-45-23-19-39-37-15-11-35(49)29-33(37)9-13-41(39)43(45)21-27-47(45,51)25-17-31-5-7-32(8-6-31)18-26-48(52)28-22-44-42-14-10-34-30-36(50)12-16-38(34)40(42)20-24-46(44,48)4-2/h5-8,29-30,37-44,51-52H,3-4,9-16,19-24,27-28H2,1-2H3/t37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,47-,48-/m0/s1
InChIKeyDLLYTXQSWPAOPM-UERGXDDJSA-N
XLogP8.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.99
LogP ≤ 58.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (8R,9S,10R,13S,14S,17S)-13-ethyl-17-[2-[4-[2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]ethynyl]-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8R,9S,10R,13R,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6973662
(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 12598305
ethene;(17S)-13-ethyl-17-hydroxy-17-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 142561507
(8R,9S,10R,14S,17R)-13-ethyl-17-hydroxy-17-propa-1,2-dienyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22794963
(10R,13S,17R)-13-ethyl-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59617862
(8R,9S,10R,13S,14R,17S)-17-hydroxy-17-[4-[(8S,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]buta-1,3-diynyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125125214
(8S,9S,10R,11S,13S,14S,17S)-11-chloro-17-(2-chloroethynyl)-13-ethyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 13243735
(8R,9S,10R,13S,14S)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one;(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 87611166
(8R,9S,10R,13S,14S,17R)-13-ethyl-17-methoxy-17-propa-1,2-dienyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 88834507
(8R,9S,13S,14S,17S)-17-buta-1,3-diynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 118796854
(8R,9S,10R,13S,14S,17S)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5858
(17R)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432525

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17S)-13-ethyl-17-[2-[4-[2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]ethynyl]-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S,17S)-13-ethyl-17-[2-[4-[2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]ethynyl]-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (CID 102335618) is (8R,9S,10R,13S,14S,17S)-13-ethyl-17-[2-[4-[2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]ethynyl]-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S,17S)-13-ethyl-17-[2-[4-[2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]ethynyl]-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S,17S)-13-ethyl-17-[2-[4-[2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]ethynyl]-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@]2(O)C#Cc1ccc(C#C[C@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@@H]5[C@H]4CC[C@@]32CC)cc1.
What is the InChIKey of (8R,9S,10R,13S,14S,17S)-13-ethyl-17-[2-[4-[2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]ethynyl]-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is DLLYTXQSWPAOPM-UERGXDDJSA-N. The full InChI is InChI=1S/C48H58O4/c1-3-45-23-19-39-37-15-11-35(49)29-33(37)9-13-41(39)43(45)21-27-47(45,51)25-17-31-5-7-32(8-6-31)18-26-48(52)28-22-44-42-14-10-34-30-36(50)12-16-38(34)40(42)20-24-46(44,48)4-2/h5-8,29-30,37-44,51-52H,3-4,9-16,19-24,27-28H2,1-2H3/t37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,47-,48-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S,17S)-13-ethyl-17-[2-[4-[2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]ethynyl]-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S,17S)-13-ethyl-17-[2-[4-[2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]ethynyl]-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 698.99 g/mol, XLogP of 8.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17S)-13-ethyl-17-[2-[4-[2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]ethynyl]-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 102335618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).