4-O-(3,5-diaminophenyl) 1-O-[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] (E)-but-2-enedioate

C37H54N2O4 — CID 118403181

About 4-O-(3,5-diaminophenyl) 1-O-[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] (E)-but-2-enedioate

4-O-(3,5-diaminophenyl) 1-O-[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] (E)-but-2-enedioate (PubChem CID 118403181) has the molecular formula C37H54N2O4 and a molecular weight of 590.85 g/mol. Its IUPAC name is 4-O-(3,5-diaminophenyl) 1-O-[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] (E)-but-2-enedioate.

Molecular Properties

• Compound Name: 4-O-(3,5-diaminophenyl) 1-O-[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] (E)-but-2-enedioate
• PubChem CID: 118403181
• Molecular Formula: C37H54N2O4
• Molecular Weight: 590.85 g/mol
• Exact Mass: 590.41
• IUPAC Name: 4-O-(3,5-diaminophenyl) 1-O-[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] (E)-but-2-enedioate
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)/C=C/C(=O)Oc5cc(N)cc(N)c5)CCC4(C)C3CCC12C
• InChI: InChI=1S/C37H54N2O4/c1-23(2)7-6-8-24(3)31-11-12-32-30-10-9-25-19-28(15-17-36(25,4)33(30)16-18-37(31,32)5)42-34(40)13-14-35(41)43-29-21-26(38)20-27(39)22-29/h9,13-14,20-24,28,30-33H,6-8,10-12,15-19,38-39H2,1-5H3/b14-13+
• InChIKey: HNWJVIZLKKLTOQ-BUHFOSPRSA-N
• XLogP: 8.27
• TPSA: 104.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.85
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-(3,5-diaminophenyl) 1-O-[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] (E)-but-2-enedioate?

The IUPAC name of 4-O-(3,5-diaminophenyl) 1-O-[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] (E)-but-2-enedioate (CID 118403181) is 4-O-(3,5-diaminophenyl) 1-O-[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] (E)-but-2-enedioate.

What is the SMILES notation for 4-O-(3,5-diaminophenyl) 1-O-[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] (E)-but-2-enedioate?

The canonical SMILES for 4-O-(3,5-diaminophenyl) 1-O-[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] (E)-but-2-enedioate is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)/C=C/C(=O)Oc5cc(N)cc(N)c5)CCC4(C)C3CCC12C.

What is the InChIKey of 4-O-(3,5-diaminophenyl) 1-O-[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] (E)-but-2-enedioate?

The InChIKey is HNWJVIZLKKLTOQ-BUHFOSPRSA-N. The full InChI is InChI=1S/C37H54N2O4/c1-23(2)7-6-8-24(3)31-11-12-32-30-10-9-25-19-28(15-17-36(25,4)33(30)16-18-37(31,32)5)42-34(40)13-14-35(41)43-29-21-26(38)20-27(39)22-29/h9,13-14,20-24,28,30-33H,6-8,10-12,15-19,38-39H2,1-5H3/b14-13+.

What are the key properties of 4-O-(3,5-diaminophenyl) 1-O-[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] (E)-but-2-enedioate?

4-O-(3,5-diaminophenyl) 1-O-[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] (E)-but-2-enedioate has a molecular weight of 590.85 g/mol, XLogP of 8.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-(3,5-diaminophenyl) 1-O-[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] (E)-but-2-enedioate is sourced from PubChem (CID 118403181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).