1-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl butanoate

C26H42O4 — CID 70465225

About 1-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl butanoate

1-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl butanoate (PubChem CID 70465225) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is 1-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl butanoate.

Molecular Properties

• Compound Name: 1-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl butanoate
• PubChem CID: 70465225
• Molecular Formula: C26H42O4
• Molecular Weight: 418.62 g/mol
• Exact Mass: 418.31
• IUPAC Name: 1-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl butanoate
• SMILES: CCCC(=O)OC(CC)[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C26H42O4/c1-5-7-23(28)30-22(6-2)26(29)15-12-21-19-9-8-17-16-18(27)10-13-24(17,3)20(19)11-14-25(21,26)4/h17,19-22,29H,5-16H2,1-4H3/t17-,19+,20-,21-,22?,24-,25-,26+/m0/s1
• InChIKey: VMZFKVUJAHSCRR-UIFNVIFFSA-N
• XLogP: 5.45
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.62
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl butanoate?

The IUPAC name of 1-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl butanoate (CID 70465225) is 1-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl butanoate.

What is the SMILES notation for 1-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl butanoate?

The canonical SMILES for 1-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl butanoate is CCCC(=O)OC(CC)[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of 1-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl butanoate?

The InChIKey is VMZFKVUJAHSCRR-UIFNVIFFSA-N. The full InChI is InChI=1S/C26H42O4/c1-5-7-23(28)30-22(6-2)26(29)15-12-21-19-9-8-17-16-18(27)10-13-24(17,3)20(19)11-14-25(21,26)4/h17,19-22,29H,5-16H2,1-4H3/t17-,19+,20-,21-,22?,24-,25-,26+/m0/s1.

What are the key properties of 1-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl butanoate?

1-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl butanoate has a molecular weight of 418.62 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl butanoate is sourced from PubChem (CID 70465225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).