(2R,4R)-4-[(3R,6R,7R,10S,13R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanal

C26H44O3 — CID 25003146

IUPAC(2R,4R)-4-[(3R,6R,7R,10S,13R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanal
SMILESC[C@H]1C(O)C2C(CC[C@@]3(C)C2CC[C@@H]3[C@H](C)C[C@@H](C)C=O)[C@@]2(C)CC[C@@H](O)CC12
InChIInChI=1S/C26H44O3/c1-15(14-27)12-16(2)19-6-7-20-23-21(9-11-25(19,20)4)26(5)10-8-18(28)13-22(26)17(3)24(23)29/h14-24,28-29H,6-13H2,1-5H3/t15-,16-,17-,18-,19-,20?,21?,22?,23?,24?,25-,26-/m1/s1
InChIKeyUOKQNJAVLQVVST-WHJMLAOZSA-N
MW404.64 g/mol
LogP5.08
Rot. Bonds4

About (2R,4R)-4-[(3R,6R,7R,10S,13R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanal

(2R,4R)-4-[(3R,6R,7R,10S,13R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanal (PubChem CID 25003146) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is (2R,4R)-4-[(3R,6R,7R,10S,13R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanal.

Molecular Properties

Compound Name(2R,4R)-4-[(3R,6R,7R,10S,13R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanal
PubChem CID25003146
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Name(2R,4R)-4-[(3R,6R,7R,10S,13R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanal
SMILESC[C@H]1C(O)C2C(CC[C@@]3(C)C2CC[C@@H]3[C@H](C)C[C@@H](C)C=O)[C@@]2(C)CC[C@@H](O)CC12
InChIInChI=1S/C26H44O3/c1-15(14-27)12-16(2)19-6-7-20-23-21(9-11-25(19,20)4)26(5)10-8-18(28)13-22(26)17(3)24(23)29/h14-24,28-29H,6-13H2,1-5H3/t15-,16-,17-,18-,19-,20?,21?,22?,23?,24?,25-,26-/m1/s1
InChIKeyUOKQNJAVLQVVST-WHJMLAOZSA-N
XLogP5.08
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,4R)-4-[(3R,6R,7R,10S,13R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanal 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

4-[(3R,5S,6R,7S,10S,13R,17R)-3,7-dihydroxy-6,10,13-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 10092772
methyl (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11729485
(3R)-3-[(3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-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]butanoic acid
CID 118701766
(4R)-4-[(3S,5S,6R,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]pentanal
CID 129315228
(3S,5S,6R,7R,10S,13R,17R)-17-[(2R)-butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 130196889
(3R,6S,7R,10R,13R)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
CID 163071212
(4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S)-3,6,7-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 53477700
4-[(3R,7S,10R,13R)-3,6,7-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 143549537
(4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-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 20849047
3-[(4R)-4-[(3R,6R,7R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzoic acid
CID 130378775
(E,4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3,6,7-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]pent-2-enoic acid
CID 11475266
(3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
CID 5284201

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[(3R,6R,7R,10S,13R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanal?
The IUPAC name of (2R,4R)-4-[(3R,6R,7R,10S,13R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanal (CID 25003146) is (2R,4R)-4-[(3R,6R,7R,10S,13R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanal.
What is the SMILES notation for (2R,4R)-4-[(3R,6R,7R,10S,13R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanal?
The canonical SMILES for (2R,4R)-4-[(3R,6R,7R,10S,13R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanal is C[C@H]1C(O)C2C(CC[C@@]3(C)C2CC[C@@H]3[C@H](C)C[C@@H](C)C=O)[C@@]2(C)CC[C@@H](O)CC12.
What is the InChIKey of (2R,4R)-4-[(3R,6R,7R,10S,13R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanal?
The InChIKey is UOKQNJAVLQVVST-WHJMLAOZSA-N. The full InChI is InChI=1S/C26H44O3/c1-15(14-27)12-16(2)19-6-7-20-23-21(9-11-25(19,20)4)26(5)10-8-18(28)13-22(26)17(3)24(23)29/h14-24,28-29H,6-13H2,1-5H3/t15-,16-,17-,18-,19-,20?,21?,22?,23?,24?,25-,26-/m1/s1.
What are the key properties of (2R,4R)-4-[(3R,6R,7R,10S,13R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanal?
(2R,4R)-4-[(3R,6R,7R,10S,13R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanal has a molecular weight of 404.64 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[(3R,6R,7R,10S,13R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanal is sourced from PubChem (CID 25003146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).