2-[(8S,9R,10S,13R,14S)-1-ethyl-6-ethylidene-2-hydroxy-10,13-dimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid

C25H36O4 — CID 57048020

IUPAC2-[(8S,9R,10S,13R,14S)-1-ethyl-6-ethylidene-2-hydroxy-10,13-dimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
SMILESCC=C1C[C@@H]2[C@@H](CC[C@]3(C)C(CC(=O)O)CC[C@@H]23)[C@]2(C)C1=CC(=O)C(O)C2CC
InChIInChI=1S/C25H36O4/c1-5-14-11-16-18-8-7-15(12-22(27)28)24(18,3)10-9-19(16)25(4)17(6-2)23(29)21(26)13-20(14)25/h5,13,15-19,23,29H,6-12H2,1-4H3,(H,27,28)/t15?,16-,17?,18-,19+,23?,24+,25+/m0/s1
InChIKeyBCRWJKPLRUZFAQ-UPDIPNDGSA-N
MW400.56 g/mol
LogP4.77
Rot. Bonds3

About 2-[(8S,9R,10S,13R,14S)-1-ethyl-6-ethylidene-2-hydroxy-10,13-dimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid

2-[(8S,9R,10S,13R,14S)-1-ethyl-6-ethylidene-2-hydroxy-10,13-dimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid (PubChem CID 57048020) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 2-[(8S,9R,10S,13R,14S)-1-ethyl-6-ethylidene-2-hydroxy-10,13-dimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid.

Molecular Properties

Compound Name2-[(8S,9R,10S,13R,14S)-1-ethyl-6-ethylidene-2-hydroxy-10,13-dimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
PubChem CID57048020
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name2-[(8S,9R,10S,13R,14S)-1-ethyl-6-ethylidene-2-hydroxy-10,13-dimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
SMILESCC=C1C[C@@H]2[C@@H](CC[C@]3(C)C(CC(=O)O)CC[C@@H]23)[C@]2(C)C1=CC(=O)C(O)C2CC
InChIInChI=1S/C25H36O4/c1-5-14-11-16-18-8-7-15(12-22(27)28)24(18,3)10-9-19(16)25(4)17(6-2)23(29)21(26)13-20(14)25/h5,13,15-19,23,29H,6-12H2,1-4H3,(H,27,28)/t15?,16-,17?,18-,19+,23?,24+,25+/m0/s1
InChIKeyBCRWJKPLRUZFAQ-UPDIPNDGSA-N
XLogP4.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(8S,9R,10S,13R,14S)-1-ethyl-6-ethylidene-2-hydroxy-10,13-dimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid with MolForge

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Related Compounds

(1R,6E,8R,9S,10R,13S,14S)-1-ethyl-6-ethylidene-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70361860
2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetic acid
CID 68874267
2-[(3R,5R,8R,10S,13R,17R)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 146659376
(6Z,8S,9S,10R,13S,14S,17R)-6-ethylidene-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 153496301
ethane;2-(6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)acetic acid
CID 142450723
2-(10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)acetic acid
CID 142450699
(8S,9S,10R,13R,14S,17S)-17-ethyl-1,2,2-trihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 90730383
(8S,9S,10R,13R,14S,17S)-17-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1-carbaldehyde
CID 57198410
(8R,9S,10R,13S,14S,17S)-4-bromo-6-ethylidene-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one
CID 67897975
2-[(8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 175889548
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,2-dicarboxylic acid
CID 70088137
2-[6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
CID 75149873

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9R,10S,13R,14S)-1-ethyl-6-ethylidene-2-hydroxy-10,13-dimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid?
The IUPAC name of 2-[(8S,9R,10S,13R,14S)-1-ethyl-6-ethylidene-2-hydroxy-10,13-dimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid (CID 57048020) is 2-[(8S,9R,10S,13R,14S)-1-ethyl-6-ethylidene-2-hydroxy-10,13-dimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid.
What is the SMILES notation for 2-[(8S,9R,10S,13R,14S)-1-ethyl-6-ethylidene-2-hydroxy-10,13-dimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid?
The canonical SMILES for 2-[(8S,9R,10S,13R,14S)-1-ethyl-6-ethylidene-2-hydroxy-10,13-dimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid is CC=C1C[C@@H]2[C@@H](CC[C@]3(C)C(CC(=O)O)CC[C@@H]23)[C@]2(C)C1=CC(=O)C(O)C2CC.
What is the InChIKey of 2-[(8S,9R,10S,13R,14S)-1-ethyl-6-ethylidene-2-hydroxy-10,13-dimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid?
The InChIKey is BCRWJKPLRUZFAQ-UPDIPNDGSA-N. The full InChI is InChI=1S/C25H36O4/c1-5-14-11-16-18-8-7-15(12-22(27)28)24(18,3)10-9-19(16)25(4)17(6-2)23(29)21(26)13-20(14)25/h5,13,15-19,23,29H,6-12H2,1-4H3,(H,27,28)/t15?,16-,17?,18-,19+,23?,24+,25+/m0/s1.
What are the key properties of 2-[(8S,9R,10S,13R,14S)-1-ethyl-6-ethylidene-2-hydroxy-10,13-dimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid?
2-[(8S,9R,10S,13R,14S)-1-ethyl-6-ethylidene-2-hydroxy-10,13-dimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid has a molecular weight of 400.56 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,9R,10S,13R,14S)-1-ethyl-6-ethylidene-2-hydroxy-10,13-dimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid is sourced from PubChem (CID 57048020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).