(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

C26H44O3 — CID 129315228

About (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

(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 (PubChem CID 129315228) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 129315228
• Molecular Formula: C26H44O3
• Molecular Weight: 404.64 g/mol
• Exact Mass: 404.33
• IUPAC Name: (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
• SMILES: CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)CCC=O)[C@@]3(C)CCC2[C@@]2(C)CC[C@H](O)C[C@@H]12
• InChI: InChI=1S/C26H44O3/c1-5-18-22-15-17(28)10-12-26(22,4)21-11-13-25(3)19(16(2)7-6-14-27)8-9-20(25)23(21)24(18)29/h14,16-24,28-29H,5-13,15H2,1-4H3/t16-,17+,18-,19-,20?,21?,22+,23?,24?,25-,26-/m1/s1
• InChIKey: JLJKKGLIUKLJOF-SZWDXBHYSA-N
• XLogP: 5.23
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.64
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)CCC=O)[C@@]3(C)CCC2[C@@]2(C)CC[C@H](O)C[C@@H]12.

What is the InChIKey of (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?

The InChIKey is JLJKKGLIUKLJOF-SZWDXBHYSA-N. The full InChI is InChI=1S/C26H44O3/c1-5-18-22-15-17(28)10-12-26(22,4)21-11-13-25(3)19(16(2)7-6-14-27)8-9-20(25)23(21)24(18)29/h14,16-24,28-29H,5-13,15H2,1-4H3/t16-,17+,18-,19-,20?,21?,22+,23?,24?,25-,26-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 404.64 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 129315228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).