4-[1-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]cyclobut-2-ene-1-carboxylic acid

C26H40O4 — CID 90854237

IUPAC4-[1-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]cyclobut-2-ene-1-carboxylic acid
SMILESCC(C1C=CC1C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C26H40O4/c1-14(17-4-5-18(17)24(29)30)19-6-7-20-23-21(9-11-26(19,20)3)25(2)10-8-16(27)12-15(25)13-22(23)28/h4-5,14-23,27-28H,6-13H2,1-3H3,(H,29,30)
InChIKeyPNWTYWQYIBAUOV-UHFFFAOYSA-N
MW416.60 g/mol
LogP4.50
Rot. Bonds3

About 4-[1-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]cyclobut-2-ene-1-carboxylic acid

4-[1-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]cyclobut-2-ene-1-carboxylic acid (PubChem CID 90854237) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is 4-[1-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]cyclobut-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]cyclobut-2-ene-1-carboxylic acid
PubChem CID90854237
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name4-[1-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]cyclobut-2-ene-1-carboxylic acid
SMILESCC(C1C=CC1C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C26H40O4/c1-14(17-4-5-18(17)24(29)30)19-6-7-20-23-21(9-11-26(19,20)3)25(2)10-8-16(27)12-15(25)13-22(23)28/h4-5,14-23,27-28H,6-13H2,1-3H3,(H,29,30)
InChIKeyPNWTYWQYIBAUOV-UHFFFAOYSA-N
XLogP4.50
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[1-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]cyclobut-2-ene-1-carboxylic acid with MolForge

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Related Compounds

cis-(1S,2S)-2-[(1R)-1-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]cyclopropane-1-carboxylic acid
CID 101056811
cis-(1R,2R)-2-[(1R)-1-[(3R,5S,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]cyclopropane-1-carboxylic acid
CID 59367534
(2S)-2-[(1R)-1-[(3R,5S,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]cyclopropane-1-carboxylic acid
CID 129136547
(3R)-3-[(3R,5S,8R,10S,13R,17R)-3,7-dihydroxy-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 140892991
(4R)-4-[(3S,10S,13R,14R,17R)-3,7-dihydroxy-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 173051077
(4S)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-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 94828523
(4R)-4-[(3S,7S,8S,9R,10S,13R,17R)-3,7-dihydroxy-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 90877147
(4R)-4-[(3S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-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 168845547
4-[(5S,8S,14S,17R)-3,7-dihydroxy-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 134225134
3-[(5S,7S,8R,10S,13R,17R)-3,7-dihydroxy-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;methane;vanadium
CID 162161159
(4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-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-methylpentanoic acid
CID 22860325
(4R)-4-[(3S,7S,10S,13R,17R)-3,7-dihydroxy-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 54285959

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]cyclobut-2-ene-1-carboxylic acid?
The IUPAC name of 4-[1-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]cyclobut-2-ene-1-carboxylic acid (CID 90854237) is 4-[1-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]cyclobut-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[1-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]cyclobut-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[1-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]cyclobut-2-ene-1-carboxylic acid is CC(C1C=CC1C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C.
What is the InChIKey of 4-[1-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]cyclobut-2-ene-1-carboxylic acid?
The InChIKey is PNWTYWQYIBAUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O4/c1-14(17-4-5-18(17)24(29)30)19-6-7-20-23-21(9-11-26(19,20)3)25(2)10-8-16(27)12-15(25)13-22(23)28/h4-5,14-23,27-28H,6-13H2,1-3H3,(H,29,30).
What are the key properties of 4-[1-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]cyclobut-2-ene-1-carboxylic acid?
4-[1-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]cyclobut-2-ene-1-carboxylic acid has a molecular weight of 416.60 g/mol, XLogP of 4.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]cyclobut-2-ene-1-carboxylic acid is sourced from PubChem (CID 90854237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).