(10R,13S)-3-[2-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]ethoxyimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

C27H39N3O3 — CID 123772849

About (10R,13S)-3-[2-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]ethoxyimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

(10R,13S)-3-[2-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]ethoxyimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 123772849) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is (10R,13S)-3-[2-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]ethoxyimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (10R,13S)-3-[2-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]ethoxyimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 123772849
• Molecular Formula: C27H39N3O3
• Molecular Weight: 453.63 g/mol
• Exact Mass: 453.30
• IUPAC Name: (10R,13S)-3-[2-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]ethoxyimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
• SMILES: CN(C)Cc1ncc(CCON=C2C=C3CCC4C(CC[C@]5(C)C(=O)CCC45)[C@@]3(C)CC2)o1
• InChI: InChI=1S/C27H39N3O3/c1-26-12-9-19(29-32-14-11-20-16-28-25(33-20)17-30(3)4)15-18(26)5-6-21-22-7-8-24(31)27(22,2)13-10-23(21)26/h15-16,21-23H,5-14,17H2,1-4H3/t21?,22?,23?,26-,27-/m0/s1
• InChIKey: QAZMRZKMOXZKHD-BPYUCTHPSA-N
• XLogP: 5.18
• TPSA: 67.93 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.63
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10R,13S)-3-[2-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]ethoxyimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of (10R,13S)-3-[2-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]ethoxyimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (CID 123772849) is (10R,13S)-3-[2-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]ethoxyimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (10R,13S)-3-[2-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]ethoxyimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for (10R,13S)-3-[2-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]ethoxyimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is CN(C)Cc1ncc(CCON=C2C=C3CCC4C(CC[C@]5(C)C(=O)CCC45)[C@@]3(C)CC2)o1.

What is the InChIKey of (10R,13S)-3-[2-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]ethoxyimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?

The InChIKey is QAZMRZKMOXZKHD-BPYUCTHPSA-N. The full InChI is InChI=1S/C27H39N3O3/c1-26-12-9-19(29-32-14-11-20-16-28-25(33-20)17-30(3)4)15-18(26)5-6-21-22-7-8-24(31)27(22,2)13-10-23(21)26/h15-16,21-23H,5-14,17H2,1-4H3/t21?,22?,23?,26-,27-/m0/s1.

What are the key properties of (10R,13S)-3-[2-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]ethoxyimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?

(10R,13S)-3-[2-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]ethoxyimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 453.63 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,13S)-3-[2-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]ethoxyimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 123772849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).