(8R,9S,13S,14S,17R)-2-methoxy-13-methyl-6-[(4-methylphenyl)methoxyamino]-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol

C27H33NO4 — CID 91023002

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

(8R,9S,13S,14S,17R)-2-methoxy-13-methyl-6-[(4-methylphenyl)methoxyamino]-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 91023002) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is (8R,9S,13S,14S,17R)-2-methoxy-13-methyl-6-[(4-methylphenyl)methoxyamino]-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

• Compound Name: (8R,9S,13S,14S,17R)-2-methoxy-13-methyl-6-[(4-methylphenyl)methoxyamino]-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 91023002
• Molecular Formula: C27H33NO4
• Molecular Weight: 435.56 g/mol
• Exact Mass: 435.24
• IUPAC Name: (8R,9S,13S,14S,17R)-2-methoxy-13-methyl-6-[(4-methylphenyl)methoxyamino]-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
• SMILES: COc1cc2c(cc1O)C(NOCc1ccc(C)cc1)=C[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@@H]12
• InChI: InChI=1S/C27H33NO4/c1-16-4-6-17(7-5-16)15-32-28-23-12-20-18(10-11-27(2)22(20)8-9-26(27)30)19-14-25(31-3)24(29)13-21(19)23/h4-7,12-14,18,20,22,26,28-30H,8-11,15H2,1-3H3/t18-,20-,22+,26-,27+/m1/s1
• InChIKey: LWNDLPGBZDHKKZ-PNLINVEXSA-N
• XLogP: 5.06
• TPSA: 70.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.56
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (8R,9S,13S,14S,17R)-2-methoxy-13-methyl-6-[(4-methylphenyl)methoxyamino]-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol (CID 91023002) is (8R,9S,13S,14S,17R)-2-methoxy-13-methyl-6-[(4-methylphenyl)methoxyamino]-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol.

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

The canonical SMILES for (8R,9S,13S,14S,17R)-2-methoxy-13-methyl-6-[(4-methylphenyl)methoxyamino]-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol is COc1cc2c(cc1O)C(NOCc1ccc(C)cc1)=C[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@@H]12.

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

The InChIKey is LWNDLPGBZDHKKZ-PNLINVEXSA-N. The full InChI is InChI=1S/C27H33NO4/c1-16-4-6-17(7-5-16)15-32-28-23-12-20-18(10-11-27(2)22(20)8-9-26(27)30)19-14-25(31-3)24(29)13-21(19)23/h4-7,12-14,18,20,22,26,28-30H,8-11,15H2,1-3H3/t18-,20-,22+,26-,27+/m1/s1.

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

(8R,9S,13S,14S,17R)-2-methoxy-13-methyl-6-[(4-methylphenyl)methoxyamino]-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 435.56 g/mol, XLogP of 5.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S,17R)-2-methoxy-13-methyl-6-[(4-methylphenyl)methoxyamino]-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 91023002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).