3-(4-hydroxyphenyl)-2-[[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]acetyl]amino]propanoic acid

C35H52N2O8 — CID 156963300

IUPAC3-(4-hydroxyphenyl)-2-[[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]acetyl]amino]propanoic acid
SMILESCC(CCC(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
InChIInChI=1S/C35H52N2O8/c1-19(4-11-30(42)36-18-31(43)37-27(33(44)45)14-20-5-7-22(38)8-6-20)24-9-10-25-32-26(17-29(41)35(24,25)3)34(2)13-12-23(39)15-21(34)16-28(32)40/h5-8,19,21,23-29,32,38-41H,4,9-18H2,1-3H3,(H,36,42)(H,37,43)(H,44,45)
InChIKeyHERYPGYAYHTUGY-UHFFFAOYSA-N
MW628.81 g/mol
LogP3.00
Rot. Bonds10

About 3-(4-hydroxyphenyl)-2-[[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]acetyl]amino]propanoic acid

3-(4-hydroxyphenyl)-2-[[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]acetyl]amino]propanoic acid (PubChem CID 156963300) has the molecular formula C35H52N2O8 and a molecular weight of 628.81 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-[[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]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-[[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]acetyl]amino]propanoic acid
PubChem CID156963300
Molecular FormulaC35H52N2O8
Molecular Weight628.81 g/mol
Exact Mass628.37
IUPAC Name3-(4-hydroxyphenyl)-2-[[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]acetyl]amino]propanoic acid
SMILESCC(CCC(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
InChIInChI=1S/C35H52N2O8/c1-19(4-11-30(42)36-18-31(43)37-27(33(44)45)14-20-5-7-22(38)8-6-20)24-9-10-25-32-26(17-29(41)35(24,25)3)34(2)13-12-23(39)15-21(34)16-28(32)40/h5-8,19,21,23-29,32,38-41H,4,9-18H2,1-3H3,(H,36,42)(H,37,43)(H,44,45)
InChIKeyHERYPGYAYHTUGY-UHFFFAOYSA-N
XLogP3.00
TPSA176.42 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.81
LogP ≤ 53.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 3-(4-hydroxyphenyl)-2-[[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]acetyl]amino]propanoic acid with MolForge

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Related Compounds

methyl 3-phenyl-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]propanoate
CID 155567511
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,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-[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-[[(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
(2S)-3-(3,4-dihydroxyphenyl)-2-[[3-methyl-2-[[(4R)-4-[(3R,7R,10S,12S,13R)-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]butanoyl]amino]propanoic acid
CID 10190161
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]pentanedioic acid
CID 85155408
(4R)-N-ethyl-4-[(3R,10S,12S,13R,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]pentanamide
CID 162064203
2-[[(4R)-4-[(3R,7R,10S,12S,13R,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]acetate
CID 171153505
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]acetate
CID 3841386
sodium 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]acetate
CID 23719510
sodium 2-[[(4R)-4-[(3R,5S,7R,8R,9R,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]acetate
CID 131632352

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-[[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]acetyl]amino]propanoic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-2-[[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]acetyl]amino]propanoic acid (CID 156963300) is 3-(4-hydroxyphenyl)-2-[[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]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-[[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]acetyl]amino]propanoic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-[[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]acetyl]amino]propanoic acid is CC(CCC(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-[[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]acetyl]amino]propanoic acid?
The InChIKey is HERYPGYAYHTUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N2O8/c1-19(4-11-30(42)36-18-31(43)37-27(33(44)45)14-20-5-7-22(38)8-6-20)24-9-10-25-32-26(17-29(41)35(24,25)3)34(2)13-12-23(39)15-21(34)16-28(32)40/h5-8,19,21,23-29,32,38-41H,4,9-18H2,1-3H3,(H,36,42)(H,37,43)(H,44,45).
What are the key properties of 3-(4-hydroxyphenyl)-2-[[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]acetyl]amino]propanoic acid?
3-(4-hydroxyphenyl)-2-[[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]acetyl]amino]propanoic acid has a molecular weight of 628.81 g/mol, XLogP of 3.00, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-[[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]acetyl]amino]propanoic acid is sourced from PubChem (CID 156963300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).