2-diethoxyphosphoryl-3-[1-[(4R)-4-[(3R,5R,10S,13R,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]pentyl]triazol-4-yl]propanoic acid

C33H56N3O6P — CID 24990673

IUPAC2-diethoxyphosphoryl-3-[1-[(4R)-4-[(3R,5R,10S,13R,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]pentyl]triazol-4-yl]propanoic acid
SMILESCCOP(=O)(OCC)C(Cc1cn(CCC[C@@H](C)C2CC[C@H]3C4CC[C@@H]5C[C@H](O)CC[C@]5(C)C4CC[C@]23C)nn1)C(=O)O
InChIInChI=1S/C33H56N3O6P/c1-6-41-43(40,42-7-2)30(31(38)39)20-24-21-36(35-34-24)18-8-9-22(3)27-12-13-28-26-11-10-23-19-25(37)14-16-32(23,4)29(26)15-17-33(27,28)5/h21-23,25-30,37H,6-20H2,1-5H3,(H,38,39)/t22-,23-,25-,26?,27?,28+,29?,30?,32+,33-/m1/s1
InChIKeyAIXQTXWGVWQSDB-VGZKZRCOSA-N
MW621.80 g/mol
LogP6.98
Rot. Bonds13

About 2-diethoxyphosphoryl-3-[1-[(4R)-4-[(3R,5R,10S,13R,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]pentyl]triazol-4-yl]propanoic acid

2-diethoxyphosphoryl-3-[1-[(4R)-4-[(3R,5R,10S,13R,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]pentyl]triazol-4-yl]propanoic acid (PubChem CID 24990673) has the molecular formula C33H56N3O6P and a molecular weight of 621.80 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-3-[1-[(4R)-4-[(3R,5R,10S,13R,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]pentyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-diethoxyphosphoryl-3-[1-[(4R)-4-[(3R,5R,10S,13R,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]pentyl]triazol-4-yl]propanoic acid
PubChem CID24990673
Molecular FormulaC33H56N3O6P
Molecular Weight621.80 g/mol
Exact Mass621.39
IUPAC Name2-diethoxyphosphoryl-3-[1-[(4R)-4-[(3R,5R,10S,13R,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]pentyl]triazol-4-yl]propanoic acid
SMILESCCOP(=O)(OCC)C(Cc1cn(CCC[C@@H](C)C2CC[C@H]3C4CC[C@@H]5C[C@H](O)CC[C@]5(C)C4CC[C@]23C)nn1)C(=O)O
InChIInChI=1S/C33H56N3O6P/c1-6-41-43(40,42-7-2)30(31(38)39)20-24-21-36(35-34-24)18-8-9-22(3)27-12-13-28-26-11-10-23-19-25(37)14-16-32(23,4)29(26)15-17-33(27,28)5/h21-23,25-30,37H,6-20H2,1-5H3,(H,38,39)/t22-,23-,25-,26?,27?,28+,29?,30?,32+,33-/m1/s1
InChIKeyAIXQTXWGVWQSDB-VGZKZRCOSA-N
XLogP6.98
TPSA123.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.80
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-diethoxyphosphoryl-3-[1-[(4R)-4-[(3R,5R,10S,13R,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]pentyl]triazol-4-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-[(4R)-4-[(3R,5R,10S,13R,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]pentyl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59725626
3-[1-[(4R)-4-[(3R,5R,10S,13R,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]pentyl]triazol-4-yl]-2-phosphanylpropanal
CID 89276040
4-[(3R,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]pentyl dimethyl phosphate
CID 144822312
4-[[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]-1-(4,4-dimethylpentyl)triazole
CID 166839129
4-[[(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]-1-ethyltriazole;ethane
CID 142308701
(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-morpholin-4-ylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 5469250
(4R)-2,2-dideuterio-4-[(3S,5S,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]pentanoic acid
CID 160874420
(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
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
(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
(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 2-diethoxyphosphoryl-3-[1-[(4R)-4-[(3R,5R,10S,13R,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]pentyl]triazol-4-yl]propanoic acid?
The IUPAC name of 2-diethoxyphosphoryl-3-[1-[(4R)-4-[(3R,5R,10S,13R,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]pentyl]triazol-4-yl]propanoic acid (CID 24990673) is 2-diethoxyphosphoryl-3-[1-[(4R)-4-[(3R,5R,10S,13R,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]pentyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-diethoxyphosphoryl-3-[1-[(4R)-4-[(3R,5R,10S,13R,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]pentyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 2-diethoxyphosphoryl-3-[1-[(4R)-4-[(3R,5R,10S,13R,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]pentyl]triazol-4-yl]propanoic acid is CCOP(=O)(OCC)C(Cc1cn(CCC[C@@H](C)C2CC[C@H]3C4CC[C@@H]5C[C@H](O)CC[C@]5(C)C4CC[C@]23C)nn1)C(=O)O.
What is the InChIKey of 2-diethoxyphosphoryl-3-[1-[(4R)-4-[(3R,5R,10S,13R,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]pentyl]triazol-4-yl]propanoic acid?
The InChIKey is AIXQTXWGVWQSDB-VGZKZRCOSA-N. The full InChI is InChI=1S/C33H56N3O6P/c1-6-41-43(40,42-7-2)30(31(38)39)20-24-21-36(35-34-24)18-8-9-22(3)27-12-13-28-26-11-10-23-19-25(37)14-16-32(23,4)29(26)15-17-33(27,28)5/h21-23,25-30,37H,6-20H2,1-5H3,(H,38,39)/t22-,23-,25-,26?,27?,28+,29?,30?,32+,33-/m1/s1.
What are the key properties of 2-diethoxyphosphoryl-3-[1-[(4R)-4-[(3R,5R,10S,13R,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]pentyl]triazol-4-yl]propanoic acid?
2-diethoxyphosphoryl-3-[1-[(4R)-4-[(3R,5R,10S,13R,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]pentyl]triazol-4-yl]propanoic acid has a molecular weight of 621.80 g/mol, XLogP of 6.98, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-3-[1-[(4R)-4-[(3R,5R,10S,13R,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]pentyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 24990673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).