[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[[3-(methylamino)-4-oxopentanoyl]amino]acetate

C26H36N2O5 — CID 58795694

About [(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[[3-(methylamino)-4-oxopentanoyl]amino]acetate

[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[[3-(methylamino)-4-oxopentanoyl]amino]acetate (PubChem CID 58795694) has the molecular formula C26H36N2O5 and a molecular weight of 456.58 g/mol. Its IUPAC name is [(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[[3-(methylamino)-4-oxopentanoyl]amino]acetate.

Molecular Properties

• Compound Name: [(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[[3-(methylamino)-4-oxopentanoyl]amino]acetate
• PubChem CID: 58795694
• Molecular Formula: C26H36N2O5
• Molecular Weight: 456.58 g/mol
• Exact Mass: 456.26
• IUPAC Name: [(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[[3-(methylamino)-4-oxopentanoyl]amino]acetate
• SMILES: CNC(CC(=O)NCC(=O)Oc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1CC[C@@H]2O)C(C)=O
• InChI: InChI=1S/C26H36N2O5/c1-15(29)22(27-3)13-24(31)28-14-25(32)33-17-5-7-18-16(12-17)4-6-20-19(18)10-11-26(2)21(20)8-9-23(26)30/h5,7,12,19-23,27,30H,4,6,8-11,13-14H2,1-3H3,(H,28,31)/t19?,20?,21?,22?,23-,26-/m0/s1
• InChIKey: SWZUJCDZDZLHGM-KSACEDFZSA-N
• XLogP: 2.49
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.58
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[[3-(methylamino)-4-oxopentanoyl]amino]acetate?

The IUPAC name of [(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[[3-(methylamino)-4-oxopentanoyl]amino]acetate (CID 58795694) is [(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[[3-(methylamino)-4-oxopentanoyl]amino]acetate.

What is the SMILES notation for [(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[[3-(methylamino)-4-oxopentanoyl]amino]acetate?

The canonical SMILES for [(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[[3-(methylamino)-4-oxopentanoyl]amino]acetate is CNC(CC(=O)NCC(=O)Oc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1CC[C@@H]2O)C(C)=O.

What is the InChIKey of [(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[[3-(methylamino)-4-oxopentanoyl]amino]acetate?

The InChIKey is SWZUJCDZDZLHGM-KSACEDFZSA-N. The full InChI is InChI=1S/C26H36N2O5/c1-15(29)22(27-3)13-24(31)28-14-25(32)33-17-5-7-18-16(12-17)4-6-20-19(18)10-11-26(2)21(20)8-9-23(26)30/h5,7,12,19-23,27,30H,4,6,8-11,13-14H2,1-3H3,(H,28,31)/t19?,20?,21?,22?,23-,26-/m0/s1.

What are the key properties of [(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[[3-(methylamino)-4-oxopentanoyl]amino]acetate?

[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[[3-(methylamino)-4-oxopentanoyl]amino]acetate has a molecular weight of 456.58 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[[3-(methylamino)-4-oxopentanoyl]amino]acetate is sourced from PubChem (CID 58795694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).