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

C25H44O3 — CID 145166576

IUPACmethanol;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
SMILESCC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CC(=O)O)CCC32)C1.CO
InChIInChI=1S/C24H40O2.CH4O/c1-15-9-11-23(3)17(13-15)5-6-18-20-8-7-19(16(2)14-22(25)26)24(20,4)12-10-21(18)23;1-2/h15-21H,5-14H2,1-4H3,(H,25,26);2H,1H3
InChIKeyQKACENHTPNDFFP-UHFFFAOYSA-N
MW392.62 g/mol
LogP6.00
Rot. Bonds3

About 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

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 (PubChem CID 145166576) has the molecular formula C25H44O3 and a molecular weight of 392.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethanol;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
PubChem CID145166576
Molecular FormulaC25H44O3
Molecular Weight392.62 g/mol
Exact Mass392.33
IUPAC Namemethanol;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
SMILESCC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CC(=O)O)CCC32)C1.CO
InChIInChI=1S/C24H40O2.CH4O/c1-15-9-11-23(3)17(13-15)5-6-18-20-8-7-19(16(2)14-22(25)26)24(20,4)12-10-21(18)23;1-2/h15-21H,5-14H2,1-4H3,(H,25,26);2H,1H3
InChIKeyQKACENHTPNDFFP-UHFFFAOYSA-N
XLogP6.00
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.62
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

4-[(3R,5R,10S,13R,17R)-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]pentanoic acid
CID 126492933
(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)butanoic acid;ethane
CID 144617035
4-(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)pentanamide
CID 20683777
N-methyl-4-(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)pentanamide
CID 20683846
4-[(3R,5R,9S,10S,13R)-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]pentanoic acid
CID 70834894
(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 69169452
(4R)-4-[(3R,5R,8S,9S,10R,13S,14S)-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]pentanoic acid
CID 53393619
(4R)-4-[(3S,10S,13R)-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]pentanoic acid
CID 155152908
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 57006914
(4R)-4-[(3R,5S,8R,9R,10S,13R,14S,17R)-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]pentanoic acid
CID 11875910
(4R)-4-[(3S,5S,8S,9S,10R,13S,14R,17R)-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]pentanoic acid
CID 6604247

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CC(=O)O)CCC32)C1.CO.
What is the InChIKey of 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?
The InChIKey is QKACENHTPNDFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O2.CH4O/c1-15-9-11-23(3)17(13-15)5-6-18-20-8-7-19(16(2)14-22(25)26)24(20,4)12-10-21(18)23;1-2/h15-21H,5-14H2,1-4H3,(H,25,26);2H,1H3.
What are the key properties of 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?
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 has a molecular weight of 392.62 g/mol, XLogP of 6.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145166576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).