(8R,9S,13S,14S)-2-methoxy-13-methyl-17-[(4-nitrophenyl)methoxyamino]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol

C26H30N2O5 — CID 91604489

About (8R,9S,13S,14S)-2-methoxy-13-methyl-17-[(4-nitrophenyl)methoxyamino]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol

(8R,9S,13S,14S)-2-methoxy-13-methyl-17-[(4-nitrophenyl)methoxyamino]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 91604489) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is (8R,9S,13S,14S)-2-methoxy-13-methyl-17-[(4-nitrophenyl)methoxyamino]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (8R,9S,13S,14S)-2-methoxy-13-methyl-17-[(4-nitrophenyl)methoxyamino]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 91604489
• Molecular Formula: C26H30N2O5
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.22
• IUPAC Name: (8R,9S,13S,14S)-2-methoxy-13-methyl-17-[(4-nitrophenyl)methoxyamino]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
• SMILES: COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(NOCc3ccc([N+](=O)[O-])cc3)=CC[C@@H]12
• InChI: InChI=1S/C26H30N2O5/c1-26-12-11-19-20(8-5-17-13-23(29)24(32-2)14-21(17)19)22(26)9-10-25(26)27-33-15-16-3-6-18(7-4-16)28(30)31/h3-4,6-7,10,13-14,19-20,22,27,29H,5,8-9,11-12,15H2,1-2H3/t19-,20+,22-,26-/m0/s1
• InChIKey: VABKINKPQPFOEK-JCISHKRCSA-N
• XLogP: 5.38
• TPSA: 93.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-2-methoxy-13-methyl-17-[(4-nitrophenyl)methoxyamino]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (8R,9S,13S,14S)-2-methoxy-13-methyl-17-[(4-nitrophenyl)methoxyamino]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol (CID 91604489) is (8R,9S,13S,14S)-2-methoxy-13-methyl-17-[(4-nitrophenyl)methoxyamino]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (8R,9S,13S,14S)-2-methoxy-13-methyl-17-[(4-nitrophenyl)methoxyamino]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (8R,9S,13S,14S)-2-methoxy-13-methyl-17-[(4-nitrophenyl)methoxyamino]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol is COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(NOCc3ccc([N+](=O)[O-])cc3)=CC[C@@H]12.

What is the InChIKey of (8R,9S,13S,14S)-2-methoxy-13-methyl-17-[(4-nitrophenyl)methoxyamino]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is VABKINKPQPFOEK-JCISHKRCSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-26-12-11-19-20(8-5-17-13-23(29)24(32-2)14-21(17)19)22(26)9-10-25(26)27-33-15-16-3-6-18(7-4-16)28(30)31/h3-4,6-7,10,13-14,19-20,22,27,29H,5,8-9,11-12,15H2,1-2H3/t19-,20+,22-,26-/m0/s1.

What are the key properties of (8R,9S,13S,14S)-2-methoxy-13-methyl-17-[(4-nitrophenyl)methoxyamino]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol?

(8R,9S,13S,14S)-2-methoxy-13-methyl-17-[(4-nitrophenyl)methoxyamino]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 450.54 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S)-2-methoxy-13-methyl-17-[(4-nitrophenyl)methoxyamino]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 91604489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).