3-[[(8R,9S,13S,14S)-3,17-dihydroxy-15-imino-2-methoxy-13-methyl-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-6-yl]oxymethyl]benzonitrile

C27H30N2O4 — CID 154279545

About 3-[[(8R,9S,13S,14S)-3,17-dihydroxy-15-imino-2-methoxy-13-methyl-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-6-yl]oxymethyl]benzonitrile

3-[[(8R,9S,13S,14S)-3,17-dihydroxy-15-imino-2-methoxy-13-methyl-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-6-yl]oxymethyl]benzonitrile (PubChem CID 154279545) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-[[(8R,9S,13S,14S)-3,17-dihydroxy-15-imino-2-methoxy-13-methyl-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-6-yl]oxymethyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[(8R,9S,13S,14S)-3,17-dihydroxy-15-imino-2-methoxy-13-methyl-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-6-yl]oxymethyl]benzonitrile
• PubChem CID: 154279545
• Molecular Formula: C27H30N2O4
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.22
• IUPAC Name: 3-[[(8R,9S,13S,14S)-3,17-dihydroxy-15-imino-2-methoxy-13-methyl-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-6-yl]oxymethyl]benzonitrile
• SMILES: [H]/N=C1\CC(O)[C@@]2(C)CC[C@@H]3c4cc(OC)c(O)cc4C(OCc4cccc(C#N)c4)C[C@H]3[C@H]12
• InChI: InChI=1S/C27H30N2O4/c1-27-7-6-17-18-10-24(32-2)22(30)9-19(18)23(11-20(17)26(27)21(29)12-25(27)31)33-14-16-5-3-4-15(8-16)13-28/h3-5,8-10,17,20,23,25-26,29-31H,6-7,11-12,14H2,1-2H3/b29-21+/t17-,20-,23?,25?,26-,27-/m1/s1
• InChIKey: DXAFKSTVZDDNGP-MSPQCBTNSA-N
• XLogP: 4.83
• TPSA: 106.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(8R,9S,13S,14S)-3,17-dihydroxy-15-imino-2-methoxy-13-methyl-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-6-yl]oxymethyl]benzonitrile?

The IUPAC name of 3-[[(8R,9S,13S,14S)-3,17-dihydroxy-15-imino-2-methoxy-13-methyl-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-6-yl]oxymethyl]benzonitrile (CID 154279545) is 3-[[(8R,9S,13S,14S)-3,17-dihydroxy-15-imino-2-methoxy-13-methyl-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-6-yl]oxymethyl]benzonitrile.

What is the SMILES notation for 3-[[(8R,9S,13S,14S)-3,17-dihydroxy-15-imino-2-methoxy-13-methyl-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-6-yl]oxymethyl]benzonitrile?

The canonical SMILES for 3-[[(8R,9S,13S,14S)-3,17-dihydroxy-15-imino-2-methoxy-13-methyl-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-6-yl]oxymethyl]benzonitrile is [H]/N=C1\CC(O)[C@@]2(C)CC[C@@H]3c4cc(OC)c(O)cc4C(OCc4cccc(C#N)c4)C[C@H]3[C@H]12.

What is the InChIKey of 3-[[(8R,9S,13S,14S)-3,17-dihydroxy-15-imino-2-methoxy-13-methyl-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-6-yl]oxymethyl]benzonitrile?

The InChIKey is DXAFKSTVZDDNGP-MSPQCBTNSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-27-7-6-17-18-10-24(32-2)22(30)9-19(18)23(11-20(17)26(27)21(29)12-25(27)31)33-14-16-5-3-4-15(8-16)13-28/h3-5,8-10,17,20,23,25-26,29-31H,6-7,11-12,14H2,1-2H3/b29-21+/t17-,20-,23?,25?,26-,27-/m1/s1.

What are the key properties of 3-[[(8R,9S,13S,14S)-3,17-dihydroxy-15-imino-2-methoxy-13-methyl-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-6-yl]oxymethyl]benzonitrile?

3-[[(8R,9S,13S,14S)-3,17-dihydroxy-15-imino-2-methoxy-13-methyl-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-6-yl]oxymethyl]benzonitrile has a molecular weight of 446.55 g/mol, XLogP of 4.83, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(8R,9S,13S,14S)-3,17-dihydroxy-15-imino-2-methoxy-13-methyl-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-6-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 154279545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).