4-(6-ethyl-3,7,12,16-tetrahydroxy-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

C26H44O6 — CID 76800178

IUPAC4-(6-ethyl-3,7,12,16-tetrahydroxy-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
SMILESCCC1C(O)C2C(CC(O)C3(C)C2CC(O)C3C(C)CCC(=O)O)C2(C)CCC(O)CC12
InChIInChI=1S/C26H44O6/c1-5-15-16-10-14(27)8-9-25(16,3)17-12-20(29)26(4)18(22(17)24(15)32)11-19(28)23(26)13(2)6-7-21(30)31/h13-20,22-24,27-29,32H,5-12H2,1-4H3,(H,30,31)
InChIKeySBTPBYYONZHIMN-UHFFFAOYSA-N
MW452.63 g/mol
LogP3.06
Rot. Bonds5

About 4-(6-ethyl-3,7,12,16-tetrahydroxy-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

4-(6-ethyl-3,7,12,16-tetrahydroxy-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 (PubChem CID 76800178) has the molecular formula C26H44O6 and a molecular weight of 452.63 g/mol. Its IUPAC name is 4-(6-ethyl-3,7,12,16-tetrahydroxy-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.

Molecular Properties

Compound Name4-(6-ethyl-3,7,12,16-tetrahydroxy-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
PubChem CID76800178
Molecular FormulaC26H44O6
Molecular Weight452.63 g/mol
Exact Mass452.31
IUPAC Name4-(6-ethyl-3,7,12,16-tetrahydroxy-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
SMILESCCC1C(O)C2C(CC(O)C3(C)C2CC(O)C3C(C)CCC(=O)O)C2(C)CCC(O)CC12
InChIInChI=1S/C26H44O6/c1-5-15-16-10-14(27)8-9-25(16,3)17-12-20(29)26(4)18(22(17)24(15)32)11-19(28)23(26)13(2)6-7-21(30)31/h13-20,22-24,27-29,32H,5-12H2,1-4H3,(H,30,31)
InChIKeySBTPBYYONZHIMN-UHFFFAOYSA-N
XLogP3.06
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.63
LogP ≤ 53.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 4-(6-ethyl-3,7,12,16-tetrahydroxy-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 with MolForge

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Related Compounds

acetyl chloride;(4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-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;methanol;methyl (4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-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 162110144
(4R)-4-[(3R,6R,7R,9S,10S,13R,17R)-6-ethyl-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 129126625
(4R)-4-[(3R,5S,6S,7S,10S,13R)-6-ethyl-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 164776649
(4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-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 121428866
(4R)-4-[(6R,7R,10S,13R)-6-ethyl-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 25217836
(4R)-4-[(3R,5S,6R,7R,9S,10S,13R,14S)-6-ethyl-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 155982224
(4R)-4-[(3R,6R,10S,13R)-6-ethyl-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 130449914
6-ethyl-17-(5-hydroxypentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,16-triol
CID 76800174
(4R)-4-[(3R,5S,6R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-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 152898836
(3R,5S,6R,7R,8R,10S,12S,13R,17R)-6-ethyl-17-[(2R)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 160857940
(4R)-4-[(12R,16S)-3,7,12-trihydroxy-10,13,16-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 139325736
(6R)-6-[(3R,5S,6R,7R,10S,17R)-6-ethyl-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]heptanoic acid
CID 118549200

Frequently Asked Questions

What is the IUPAC name of 4-(6-ethyl-3,7,12,16-tetrahydroxy-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?
The IUPAC name of 4-(6-ethyl-3,7,12,16-tetrahydroxy-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 76800178) is 4-(6-ethyl-3,7,12,16-tetrahydroxy-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.
What is the SMILES notation for 4-(6-ethyl-3,7,12,16-tetrahydroxy-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?
The canonical SMILES for 4-(6-ethyl-3,7,12,16-tetrahydroxy-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 is CCC1C(O)C2C(CC(O)C3(C)C2CC(O)C3C(C)CCC(=O)O)C2(C)CCC(O)CC12.
What is the InChIKey of 4-(6-ethyl-3,7,12,16-tetrahydroxy-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?
The InChIKey is SBTPBYYONZHIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O6/c1-5-15-16-10-14(27)8-9-25(16,3)17-12-20(29)26(4)18(22(17)24(15)32)11-19(28)23(26)13(2)6-7-21(30)31/h13-20,22-24,27-29,32H,5-12H2,1-4H3,(H,30,31).
What are the key properties of 4-(6-ethyl-3,7,12,16-tetrahydroxy-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?
4-(6-ethyl-3,7,12,16-tetrahydroxy-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 has a molecular weight of 452.63 g/mol, XLogP of 3.06, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-ethyl-3,7,12,16-tetrahydroxy-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 is sourced from PubChem (CID 76800178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).