(8R,9S,13S,14S)-15-imino-2-methoxy-13-methyl-6-[(4-methylphenyl)methoxy]-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C27H33NO4 — CID 154356037

About (8R,9S,13S,14S)-15-imino-2-methoxy-13-methyl-6-[(4-methylphenyl)methoxy]-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(8R,9S,13S,14S)-15-imino-2-methoxy-13-methyl-6-[(4-methylphenyl)methoxy]-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 154356037) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is (8R,9S,13S,14S)-15-imino-2-methoxy-13-methyl-6-[(4-methylphenyl)methoxy]-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

• Compound Name: (8R,9S,13S,14S)-15-imino-2-methoxy-13-methyl-6-[(4-methylphenyl)methoxy]-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 154356037
• Molecular Formula: C27H33NO4
• Molecular Weight: 435.56 g/mol
• Exact Mass: 435.24
• IUPAC Name: (8R,9S,13S,14S)-15-imino-2-methoxy-13-methyl-6-[(4-methylphenyl)methoxy]-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• SMILES: [H]/N=C1\CC(O)[C@@]2(C)CC[C@@H]3c4cc(OC)c(O)cc4C(OCc4ccc(C)cc4)C[C@H]3[C@H]12
• InChI: InChI=1S/C27H33NO4/c1-15-4-6-16(7-5-15)14-32-23-12-20-17(18-11-24(31-3)22(29)10-19(18)23)8-9-27(2)25(30)13-21(28)26(20)27/h4-7,10-11,17,20,23,25-26,28-30H,8-9,12-14H2,1-3H3/b28-21+/t17-,20-,23?,25?,26-,27-/m1/s1
• InChIKey: JSRPROAVTXENHI-BRTRVZNZSA-N
• XLogP: 5.27
• TPSA: 82.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.56
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-15-imino-2-methoxy-13-methyl-6-[(4-methylphenyl)methoxy]-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The IUPAC name of (8R,9S,13S,14S)-15-imino-2-methoxy-13-methyl-6-[(4-methylphenyl)methoxy]-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 154356037) is (8R,9S,13S,14S)-15-imino-2-methoxy-13-methyl-6-[(4-methylphenyl)methoxy]-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

What is the SMILES notation for (8R,9S,13S,14S)-15-imino-2-methoxy-13-methyl-6-[(4-methylphenyl)methoxy]-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The canonical SMILES for (8R,9S,13S,14S)-15-imino-2-methoxy-13-methyl-6-[(4-methylphenyl)methoxy]-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is [H]/N=C1\CC(O)[C@@]2(C)CC[C@@H]3c4cc(OC)c(O)cc4C(OCc4ccc(C)cc4)C[C@H]3[C@H]12.

What is the InChIKey of (8R,9S,13S,14S)-15-imino-2-methoxy-13-methyl-6-[(4-methylphenyl)methoxy]-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The InChIKey is JSRPROAVTXENHI-BRTRVZNZSA-N. The full InChI is InChI=1S/C27H33NO4/c1-15-4-6-16(7-5-15)14-32-23-12-20-17(18-11-24(31-3)22(29)10-19(18)23)8-9-27(2)25(30)13-21(28)26(20)27/h4-7,10-11,17,20,23,25-26,28-30H,8-9,12-14H2,1-3H3/b28-21+/t17-,20-,23?,25?,26-,27-/m1/s1.

What are the key properties of (8R,9S,13S,14S)-15-imino-2-methoxy-13-methyl-6-[(4-methylphenyl)methoxy]-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

(8R,9S,13S,14S)-15-imino-2-methoxy-13-methyl-6-[(4-methylphenyl)methoxy]-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 435.56 g/mol, XLogP of 5.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S)-15-imino-2-methoxy-13-methyl-6-[(4-methylphenyl)methoxy]-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 154356037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).