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

C29H48N3O2P — CID 89276040

IUPAC3-[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
SMILESC[C@H](CCCn1cc(CC(P)C=O)nn1)C1CC[C@H]2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C29H48N3O2P/c1-19(5-4-14-32-17-21(30-31-32)16-23(35)18-33)25-8-9-26-24-7-6-20-15-22(34)10-12-28(20,2)27(24)11-13-29(25,26)3/h17-20,22-27,34H,4-16,35H2,1-3H3/t19-,20-,22-,23?,24?,25?,26+,27?,28+,29-/m1/s1
InChIKeyAQYISPZDXAYACW-AOEDYGGCSA-N
MW501.70 g/mol
LogP5.70
Rot. Bonds8

About 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

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 (PubChem CID 89276040) has the molecular formula C29H48N3O2P and a molecular weight of 501.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID89276040
Molecular FormulaC29H48N3O2P
Molecular Weight501.70 g/mol
Exact Mass501.35
IUPAC Name3-[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
SMILESC[C@H](CCCn1cc(CC(P)C=O)nn1)C1CC[C@H]2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C29H48N3O2P/c1-19(5-4-14-32-17-21(30-31-32)16-23(35)18-33)25-8-9-26-24-7-6-20-15-22(34)10-12-28(20,2)27(24)11-13-29(25,26)3/h17-20,22-27,34H,4-16,35H2,1-3H3/t19-,20-,22-,23?,24?,25?,26+,27?,28+,29-/m1/s1
InChIKeyAQYISPZDXAYACW-AOEDYGGCSA-N
XLogP5.70
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.70
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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

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
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
(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
(3S,5S,8R,9S,10S,13R,14S,17S)-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-ol
CID 162919370
(5S,8R,9S,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-ol
CID 70575638
(3R,5R,8R,9S,10S,13S,14R,17S)-17-[(2R)-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]phenanthren-3-ol
CID 125029275
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]phenanthren-3-ol
CID 4530977
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-ol
CID 70792447
(3R,5S)-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-ol
CID 45044206
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
(3R,10S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70998507
(3S,5S,10S,13R)-10,13-dimethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23424997

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](CCCn1cc(CC(P)C=O)nn1)C1CC[C@H]2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of 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?
The InChIKey is AQYISPZDXAYACW-AOEDYGGCSA-N. The full InChI is InChI=1S/C29H48N3O2P/c1-19(5-4-14-32-17-21(30-31-32)16-23(35)18-33)25-8-9-26-24-7-6-20-15-22(34)10-12-28(20,2)27(24)11-13-29(25,26)3/h17-20,22-27,34H,4-16,35H2,1-3H3/t19-,20-,22-,23?,24?,25?,26+,27?,28+,29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 501.70 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89276040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).