[(13S)-17-[2-[2-[[4,6-bis(aziridin-1-yl)-1,3,5-triazin-2-yl]amino]ethoxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

C36H42N6O5 — CID 22815305

About [(13S)-17-[2-[2-[[4,6-bis(aziridin-1-yl)-1,3,5-triazin-2-yl]amino]ethoxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

[(13S)-17-[2-[2-[[4,6-bis(aziridin-1-yl)-1,3,5-triazin-2-yl]amino]ethoxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 22815305) has the molecular formula C36H42N6O5 and a molecular weight of 638.77 g/mol. Its IUPAC name is [(13S)-17-[2-[2-[[4,6-bis(aziridin-1-yl)-1,3,5-triazin-2-yl]amino]ethoxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

• Compound Name: [(13S)-17-[2-[2-[[4,6-bis(aziridin-1-yl)-1,3,5-triazin-2-yl]amino]ethoxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
• PubChem CID: 22815305
• Molecular Formula: C36H42N6O5
• Molecular Weight: 638.77 g/mol
• Exact Mass: 638.32
• IUPAC Name: [(13S)-17-[2-[2-[[4,6-bis(aziridin-1-yl)-1,3,5-triazin-2-yl]amino]ethoxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
• SMILES: C[C@]12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1CCC2OC(=O)COCCNc1nc(N2CC2)nc(N2CC2)n1
• InChI: InChI=1S/C36H42N6O5/c1-36-14-13-27-26-10-8-25(46-32(44)23-5-3-2-4-6-23)21-24(26)7-9-28(27)29(36)11-12-30(36)47-31(43)22-45-20-15-37-33-38-34(41-16-17-41)40-35(39-33)42-18-19-42/h2-6,8,10,21,27-30H,7,9,11-20,22H2,1H3,(H,37,38,39,40)/t27?,28?,29?,30?,36-/m0/s1
• InChIKey: SOCWCKKHJNPZKT-CTFTYTAHSA-N
• XLogP: 4.63
• TPSA: 118.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.77
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(13S)-17-[2-[2-[[4,6-bis(aziridin-1-yl)-1,3,5-triazin-2-yl]amino]ethoxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?

The IUPAC name of [(13S)-17-[2-[2-[[4,6-bis(aziridin-1-yl)-1,3,5-triazin-2-yl]amino]ethoxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate (CID 22815305) is [(13S)-17-[2-[2-[[4,6-bis(aziridin-1-yl)-1,3,5-triazin-2-yl]amino]ethoxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate.

What is the SMILES notation for [(13S)-17-[2-[2-[[4,6-bis(aziridin-1-yl)-1,3,5-triazin-2-yl]amino]ethoxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?

The canonical SMILES for [(13S)-17-[2-[2-[[4,6-bis(aziridin-1-yl)-1,3,5-triazin-2-yl]amino]ethoxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate is C[C@]12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1CCC2OC(=O)COCCNc1nc(N2CC2)nc(N2CC2)n1.

What is the InChIKey of [(13S)-17-[2-[2-[[4,6-bis(aziridin-1-yl)-1,3,5-triazin-2-yl]amino]ethoxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?

The InChIKey is SOCWCKKHJNPZKT-CTFTYTAHSA-N. The full InChI is InChI=1S/C36H42N6O5/c1-36-14-13-27-26-10-8-25(46-32(44)23-5-3-2-4-6-23)21-24(26)7-9-28(27)29(36)11-12-30(36)47-31(43)22-45-20-15-37-33-38-34(41-16-17-41)40-35(39-33)42-18-19-42/h2-6,8,10,21,27-30H,7,9,11-20,22H2,1H3,(H,37,38,39,40)/t27?,28?,29?,30?,36-/m0/s1.

What are the key properties of [(13S)-17-[2-[2-[[4,6-bis(aziridin-1-yl)-1,3,5-triazin-2-yl]amino]ethoxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?

[(13S)-17-[2-[2-[[4,6-bis(aziridin-1-yl)-1,3,5-triazin-2-yl]amino]ethoxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 638.77 g/mol, XLogP of 4.63, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(13S)-17-[2-[2-[[4,6-bis(aziridin-1-yl)-1,3,5-triazin-2-yl]amino]ethoxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 22815305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).