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

C26H47O5P — CID 144822312

About 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

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 (PubChem CID 144822312) has the molecular formula C26H47O5P and a molecular weight of 470.63 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 144822312
• Molecular Formula: C26H47O5P
• Molecular Weight: 470.63 g/mol
• Exact Mass: 470.32
• IUPAC Name: 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
• SMILES: COP(=O)(OC)OCCCC(C)C1CC[C@H]2C3CCC4C[C@H](O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C26H47O5P/c1-18(7-6-16-31-32(28,29-4)30-5)22-10-11-23-21-9-8-19-17-20(27)12-14-25(19,2)24(21)13-15-26(22,23)3/h18-24,27H,6-17H2,1-5H3/t18?,19?,20-,21?,22?,23+,24?,25?,26?/m1/s1
• InChIKey: JZDBBFHYUSKMNB-ZKFHMWLZSA-N
• XLogP: 6.84
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.63
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COP(=O)(OC)OCCCC(C)C1CC[C@H]2C3CCC4C[C@H](O)CCC4(C)C3CCC12C.

What is the InChIKey of 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?

The InChIKey is JZDBBFHYUSKMNB-ZKFHMWLZSA-N. The full InChI is InChI=1S/C26H47O5P/c1-18(7-6-16-31-32(28,29-4)30-5)22-10-11-23-21-9-8-19-17-20(27)12-14-25(19,2)24(21)13-15-26(22,23)3/h18-24,27H,6-17H2,1-5H3/t18?,19?,20-,21?,22?,23+,24?,25?,26?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 470.63 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 144822312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).