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

C38H56N2O2 — CID 70882807

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

2-[3-[[(3S,10R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propyl]isoindole-1,3-dione (PubChem CID 70882807) has the molecular formula C38H56N2O2 and a molecular weight of 572.88 g/mol. Its IUPAC name is 2-[3-[[(3S,10R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[[(3S,10R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propyl]isoindole-1,3-dione
• PubChem CID: 70882807
• Molecular Formula: C38H56N2O2
• Molecular Weight: 572.88 g/mol
• Exact Mass: 572.43
• IUPAC Name: 2-[3-[[(3S,10R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propyl]isoindole-1,3-dione
• SMILES: CC(C)CCCC(C)[C@H]1CCC2C3CC=C4C[C@@H](NCCCN5C(=O)c6ccccc6C5=O)CC[C@]4(C)C3CCC21C
• InChI: InChI=1S/C38H56N2O2/c1-25(2)10-8-11-26(3)32-16-17-33-31-15-14-27-24-28(18-20-37(27,4)34(31)19-21-38(32,33)5)39-22-9-23-40-35(41)29-12-6-7-13-30(29)36(40)42/h6-7,12-14,25-26,28,31-34,39H,8-11,15-24H2,1-5H3/t26?,28-,31?,32+,33?,34?,37-,38?/m0/s1
• InChIKey: DXRFMROVZYUBNF-HDFQBDKZSA-N
• XLogP: 8.67
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.88
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[[(3S,10R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propyl]isoindole-1,3-dione (CID 70882807) is 2-[3-[[(3S,10R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[3-[[(3S,10R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propyl]isoindole-1,3-dione is CC(C)CCCC(C)[C@H]1CCC2C3CC=C4C[C@@H](NCCCN5C(=O)c6ccccc6C5=O)CC[C@]4(C)C3CCC21C.

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

The InChIKey is DXRFMROVZYUBNF-HDFQBDKZSA-N. The full InChI is InChI=1S/C38H56N2O2/c1-25(2)10-8-11-26(3)32-16-17-33-31-15-14-27-24-28(18-20-37(27,4)34(31)19-21-38(32,33)5)39-22-9-23-40-35(41)29-12-6-7-13-30(29)36(40)42/h6-7,12-14,25-26,28,31-34,39H,8-11,15-24H2,1-5H3/t26?,28-,31?,32+,33?,34?,37-,38?/m0/s1.

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

2-[3-[[(3S,10R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propyl]isoindole-1,3-dione has a molecular weight of 572.88 g/mol, XLogP of 8.67, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(3S,10R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propyl]isoindole-1,3-dione is sourced from PubChem (CID 70882807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).