2-[3-[4-[(8R,9R,10S,13S,14S)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]phenoxy]propyl]isoindole-1,3-dione

C53H58N2O7 — CID 57037550

About 2-[3-[4-[(8R,9R,10S,13S,14S)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]phenoxy]propyl]isoindole-1,3-dione

2-[3-[4-[(8R,9R,10S,13S,14S)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]phenoxy]propyl]isoindole-1,3-dione (PubChem CID 57037550) has the molecular formula C53H58N2O7 and a molecular weight of 835.05 g/mol. Its IUPAC name is 2-[3-[4-[(8R,9R,10S,13S,14S)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]phenoxy]propyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[4-[(8R,9R,10S,13S,14S)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]phenoxy]propyl]isoindole-1,3-dione
• PubChem CID: 57037550
• Molecular Formula: C53H58N2O7
• Molecular Weight: 835.05 g/mol
• Exact Mass: 834.42
• IUPAC Name: 2-[3-[4-[(8R,9R,10S,13S,14S)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]phenoxy]propyl]isoindole-1,3-dione
• SMILES: C[C@]12CC(O)C(c3ccc(OCCCN4C(=O)c5ccccc5C4=O)cc3)CC1CC[C@@H]1[C@H]2CC[C@]2(C)C(c3ccc(OCCCN4C(=O)c5ccccc5C4=O)cc3)CC[C@@H]12
• InChI: InChI=1S/C53H58N2O7/c1-52-26-25-46-42(45(52)24-23-44(52)34-15-20-37(21-16-34)62-30-8-28-55-50(59)40-11-5-6-12-41(40)51(55)60)22-17-35-31-43(47(56)32-53(35,46)2)33-13-18-36(19-14-33)61-29-7-27-54-48(57)38-9-3-4-10-39(38)49(54)58/h3-6,9-16,18-21,35,42-47,56H,7-8,17,22-32H2,1-2H3/t35?,42-,43?,44?,45-,46+,47?,52+,53-/m0/s1
• InChIKey: PRAFAUROWQMTDK-YDUMYQPTSA-N
• XLogP: 9.70
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.05
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(8R,9R,10S,13S,14S)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]phenoxy]propyl]isoindole-1,3-dione?

The IUPAC name of 2-[3-[4-[(8R,9R,10S,13S,14S)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]phenoxy]propyl]isoindole-1,3-dione (CID 57037550) is 2-[3-[4-[(8R,9R,10S,13S,14S)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]phenoxy]propyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[3-[4-[(8R,9R,10S,13S,14S)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]phenoxy]propyl]isoindole-1,3-dione?

The canonical SMILES for 2-[3-[4-[(8R,9R,10S,13S,14S)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]phenoxy]propyl]isoindole-1,3-dione is C[C@]12CC(O)C(c3ccc(OCCCN4C(=O)c5ccccc5C4=O)cc3)CC1CC[C@@H]1[C@H]2CC[C@]2(C)C(c3ccc(OCCCN4C(=O)c5ccccc5C4=O)cc3)CC[C@@H]12.

What is the InChIKey of 2-[3-[4-[(8R,9R,10S,13S,14S)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]phenoxy]propyl]isoindole-1,3-dione?

The InChIKey is PRAFAUROWQMTDK-YDUMYQPTSA-N. The full InChI is InChI=1S/C53H58N2O7/c1-52-26-25-46-42(45(52)24-23-44(52)34-15-20-37(21-16-34)62-30-8-28-55-50(59)40-11-5-6-12-41(40)51(55)60)22-17-35-31-43(47(56)32-53(35,46)2)33-13-18-36(19-14-33)61-29-7-27-54-48(57)38-9-3-4-10-39(38)49(54)58/h3-6,9-16,18-21,35,42-47,56H,7-8,17,22-32H2,1-2H3/t35?,42-,43?,44?,45-,46+,47?,52+,53-/m0/s1.

What are the key properties of 2-[3-[4-[(8R,9R,10S,13S,14S)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]phenoxy]propyl]isoindole-1,3-dione?

2-[3-[4-[(8R,9R,10S,13S,14S)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]phenoxy]propyl]isoindole-1,3-dione has a molecular weight of 835.05 g/mol, XLogP of 9.70, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(8R,9R,10S,13S,14S)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]phenoxy]propyl]isoindole-1,3-dione is sourced from PubChem (CID 57037550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).