(3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;ethane

C31H62O2 — CID 144617035

IUPAC(3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;ethane
SMILESCC.CC.CC.CC.C[C@H](CC(=O)O)C1CCC2C3CCC4CCCCC4(C)C3CCC21C
InChIInChI=1S/C23H38O2.4C2H6/c1-15(14-21(24)25)18-9-10-19-17-8-7-16-6-4-5-12-22(16,2)20(17)11-13-23(18,19)3;4*1-2/h15-20H,4-14H2,1-3H3,(H,24,25);4*1-2H3/t15-,16?,17?,18?,19?,20?,22?,23?;;;;/m1..../s1
InChIKeyTVSZJXLQHRNIEK-OFGKSHMGSA-N
MW466.84 g/mol
LogP10.25
Rot. Bonds3

About (3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;ethane

(3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;ethane (PubChem CID 144617035) has the molecular formula C31H62O2 and a molecular weight of 466.84 g/mol. Its IUPAC name is (3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;ethane.

Molecular Properties

Compound Name(3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;ethane
PubChem CID144617035
Molecular FormulaC31H62O2
Molecular Weight466.84 g/mol
Exact Mass466.47
IUPAC Name(3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;ethane
SMILESCC.CC.CC.CC.C[C@H](CC(=O)O)C1CCC2C3CCC4CCCCC4(C)C3CCC21C
InChIInChI=1S/C23H38O2.4C2H6/c1-15(14-21(24)25)18-9-10-19-17-8-7-16-6-4-5-12-22(16,2)20(17)11-13-23(18,19)3;4*1-2/h15-20H,4-14H2,1-3H3,(H,24,25);4*1-2H3/t15-,16?,17?,18?,19?,20?,22?,23?;;;;/m1..../s1
InChIKeyTVSZJXLQHRNIEK-OFGKSHMGSA-N
XLogP10.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.84
LogP ≤ 510.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;ethane with MolForge

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Related Compounds

4-[(5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 130392407
(8R)-8-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonanoic acid
CID 141013079
(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxypentanoic acid
CID 67422765
2-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-1-ol
CID 21263896
(3R)-3-[(3R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 145177554
(3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-ol;ethane
CID 145429423
methanol;3-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid
CID 145166576
17-[(2R)-butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145358699
2-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-amine
CID 163460070
ethane;methyl (4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 145213930
(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-hydroxypentanamide
CID 22874801
(4R)-4-[(5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpentanamide
CID 134331009

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;ethane?
The IUPAC name of (3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;ethane (CID 144617035) is (3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;ethane.
What is the SMILES notation for (3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;ethane?
The canonical SMILES for (3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;ethane is CC.CC.CC.CC.C[C@H](CC(=O)O)C1CCC2C3CCC4CCCCC4(C)C3CCC21C.
What is the InChIKey of (3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;ethane?
The InChIKey is TVSZJXLQHRNIEK-OFGKSHMGSA-N. The full InChI is InChI=1S/C23H38O2.4C2H6/c1-15(14-21(24)25)18-9-10-19-17-8-7-16-6-4-5-12-22(16,2)20(17)11-13-23(18,19)3;4*1-2/h15-20H,4-14H2,1-3H3,(H,24,25);4*1-2H3/t15-,16?,17?,18?,19?,20?,22?,23?;;;;/m1..../s1.
What are the key properties of (3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;ethane?
(3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;ethane has a molecular weight of 466.84 g/mol, XLogP of 10.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;ethane is sourced from PubChem (CID 144617035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).