[17-[1-[bis(2-chloroethyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C28H43Cl2NO3 — CID 4255032

About [17-[1-[bis(2-chloroethyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[17-[1-[bis(2-chloroethyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 4255032) has the molecular formula C28H43Cl2NO3 and a molecular weight of 512.56 g/mol. Its IUPAC name is [17-[1-[bis(2-chloroethyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [17-[1-[bis(2-chloroethyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 4255032
• Molecular Formula: C28H43Cl2NO3
• Molecular Weight: 512.56 g/mol
• Exact Mass: 511.26
• IUPAC Name: [17-[1-[bis(2-chloroethyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)C(=O)N(CCCl)CCCl)CCC32)C1
• InChI: InChI=1S/C28H43Cl2NO3/c1-18(26(33)31(15-13-29)16-14-30)23-7-8-24-22-6-5-20-17-21(34-19(2)32)9-11-27(20,3)25(22)10-12-28(23,24)4/h5,18,21-25H,6-17H2,1-4H3
• InChIKey: GUCZUMLMUMDVHF-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [17-[1-[bis(2-chloroethyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [17-[1-[bis(2-chloroethyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 4255032) is [17-[1-[bis(2-chloroethyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [17-[1-[bis(2-chloroethyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [17-[1-[bis(2-chloroethyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)C(=O)N(CCCl)CCCl)CCC32)C1.

What is the InChIKey of [17-[1-[bis(2-chloroethyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is GUCZUMLMUMDVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43Cl2NO3/c1-18(26(33)31(15-13-29)16-14-30)23-7-8-24-22-6-5-20-17-21(34-19(2)32)9-11-27(20,3)25(22)10-12-28(23,24)4/h5,18,21-25H,6-17H2,1-4H3.

What are the key properties of [17-[1-[bis(2-chloroethyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

[17-[1-[bis(2-chloroethyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 512.56 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [17-[1-[bis(2-chloroethyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 4255032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).