2-[4-(3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid

C26H43NO6 — CID 5228190

IUPAC2-[4-(3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid
SMILESCC(CCC(=O)NCC(=O)O)C1CCC2C3(O)CCC4CC(O)CCC4(C)C3CC(O)C12C
InChIInChI=1S/C26H43NO6/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-25(18,3)21(29)13-20-24(2)10-9-17(28)12-16(24)8-11-26(19,20)33/h15-21,28-29,33H,4-14H2,1-3H3,(H,27,30)(H,31,32)
InChIKeyKOCNPPLKGVJDEM-UHFFFAOYSA-N
MW465.63 g/mol
LogP2.71
Rot. Bonds6

About 2-[4-(3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid

2-[4-(3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid (PubChem CID 5228190) has the molecular formula C26H43NO6 and a molecular weight of 465.63 g/mol. Its IUPAC name is 2-[4-(3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid.

Molecular Properties

Compound Name2-[4-(3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid
PubChem CID5228190
Molecular FormulaC26H43NO6
Molecular Weight465.63 g/mol
Exact Mass465.31
IUPAC Name2-[4-(3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid
SMILESCC(CCC(=O)NCC(=O)O)C1CCC2C3(O)CCC4CC(O)CCC4(C)C3CC(O)C12C
InChIInChI=1S/C26H43NO6/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-25(18,3)21(29)13-20-24(2)10-9-17(28)12-16(24)8-11-26(19,20)33/h15-21,28-29,33H,4-14H2,1-3H3,(H,27,30)(H,31,32)
InChIKeyKOCNPPLKGVJDEM-UHFFFAOYSA-N
XLogP2.71
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.63
LogP ≤ 52.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2-[4-(3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid with MolForge

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Related Compounds

2-[[(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17S)-3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
CID 124823768
2-[[(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14R,17R)-3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
CID 9499021
2-[[(4R)-4-[(8S,9R,10S,13R,14R,17R)-3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CID 22303101
2-[4-[(3R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoylamino]acetic acid
CID 138595225
2-[4-(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)pentanoylamino]acetic acid
CID 755
2-[[(4S)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-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]pentanoyl]amino]acetic acid
CID 99564987
2-[[(4R)-4-[(3R,5S,7R,8S,9S,10S,12S,13R,14S,17R)-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]pentanoyl]amino]acetic acid
CID 139024089
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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]pentanoyl]amino]acetic acid;2-[[(4R)-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-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]pentanoyl]amino]acetic acid
CID 87185386
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10R,12S,13R,14S,17R)-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]pentanoyl]amino]acetic acid
CID 124784623
2-[4-[(3R,8R,9S,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]pentanoylamino]acetic acid
CID 10433018
butane-2,3-dione;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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]pentanoyl]amino]acetic acid
CID 89497184
(4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14R)-3,7-dihydroxy-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 170205105

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid?
The IUPAC name of 2-[4-(3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid (CID 5228190) is 2-[4-(3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid.
What is the SMILES notation for 2-[4-(3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid?
The canonical SMILES for 2-[4-(3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid is CC(CCC(=O)NCC(=O)O)C1CCC2C3(O)CCC4CC(O)CCC4(C)C3CC(O)C12C.
What is the InChIKey of 2-[4-(3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid?
The InChIKey is KOCNPPLKGVJDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO6/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-25(18,3)21(29)13-20-24(2)10-9-17(28)12-16(24)8-11-26(19,20)33/h15-21,28-29,33H,4-14H2,1-3H3,(H,27,30)(H,31,32).
What are the key properties of 2-[4-(3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid?
2-[4-(3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid has a molecular weight of 465.63 g/mol, XLogP of 2.71, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid is sourced from PubChem (CID 5228190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).