2-acetamidoethyl (2S)-2-[(8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate

C25H35NO4 — CID 25111703

About 2-acetamidoethyl (2S)-2-[(8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate

2-acetamidoethyl (2S)-2-[(8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate (PubChem CID 25111703) has the molecular formula C25H35NO4 and a molecular weight of 413.56 g/mol. Its IUPAC name is 2-acetamidoethyl (2S)-2-[(8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate.

Molecular Properties

• Compound Name: 2-acetamidoethyl (2S)-2-[(8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate
• PubChem CID: 25111703
• Molecular Formula: C25H35NO4
• Molecular Weight: 413.56 g/mol
• Exact Mass: 413.26
• IUPAC Name: 2-acetamidoethyl (2S)-2-[(8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate
• SMILES: CC(=O)NCCOC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
• InChI: InChI=1S/C25H35NO4/c1-15(24(29)30-13-12-26-16(2)27)22-8-9-23-21-6-4-17-14-18(28)5-7-19(17)20(21)10-11-25(22,23)3/h5,7,14-15,20-23,28H,4,6,8-13H2,1-3H3,(H,26,27)/t15-,20+,21+,22+,23-,25+/m0/s1
• InChIKey: PDDGWPZNNGYOQI-FRNDVPCISA-N
• XLogP: 4.18
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.56
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-acetamidoethyl (2S)-2-[(8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate?

The IUPAC name of 2-acetamidoethyl (2S)-2-[(8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate (CID 25111703) is 2-acetamidoethyl (2S)-2-[(8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate.

What is the SMILES notation for 2-acetamidoethyl (2S)-2-[(8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate?

The canonical SMILES for 2-acetamidoethyl (2S)-2-[(8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate is CC(=O)NCCOC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C.

What is the InChIKey of 2-acetamidoethyl (2S)-2-[(8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate?

The InChIKey is PDDGWPZNNGYOQI-FRNDVPCISA-N. The full InChI is InChI=1S/C25H35NO4/c1-15(24(29)30-13-12-26-16(2)27)22-8-9-23-21-6-4-17-14-18(28)5-7-19(17)20(21)10-11-25(22,23)3/h5,7,14-15,20-23,28H,4,6,8-13H2,1-3H3,(H,26,27)/t15-,20+,21+,22+,23-,25+/m0/s1.

What are the key properties of 2-acetamidoethyl (2S)-2-[(8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate?

2-acetamidoethyl (2S)-2-[(8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate has a molecular weight of 413.56 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamidoethyl (2S)-2-[(8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate is sourced from PubChem (CID 25111703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).