(3S,8R,9S,10R,13S,14S)-17-[N-[2-(diethylamino)ethoxy]-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C27H44N2O2 — CID 118646724

About (3S,8R,9S,10R,13S,14S)-17-[N-[2-(diethylamino)ethoxy]-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8R,9S,10R,13S,14S)-17-[N-[2-(diethylamino)ethoxy]-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 118646724) has the molecular formula C27H44N2O2 and a molecular weight of 428.66 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S)-17-[N-[2-(diethylamino)ethoxy]-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8R,9S,10R,13S,14S)-17-[N-[2-(diethylamino)ethoxy]-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 118646724
• Molecular Formula: C27H44N2O2
• Molecular Weight: 428.66 g/mol
• Exact Mass: 428.34
• IUPAC Name: (3S,8R,9S,10R,13S,14S)-17-[N-[2-(diethylamino)ethoxy]-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CCN(CC)CCON=C(C)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C27H44N2O2/c1-6-29(7-2)16-17-31-28-19(3)23-10-11-24-22-9-8-20-18-21(30)12-14-26(20,4)25(22)13-15-27(23,24)5/h8,10,21-22,24-25,30H,6-7,9,11-18H2,1-5H3/t21-,22-,24-,25-,26-,27+/m0/s1
• InChIKey: FIJMHDKECICMRG-MVVRIGEBSA-N
• XLogP: 5.58
• TPSA: 45.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.66
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S)-17-[N-[2-(diethylamino)ethoxy]-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8R,9S,10R,13S,14S)-17-[N-[2-(diethylamino)ethoxy]-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 118646724) is (3S,8R,9S,10R,13S,14S)-17-[N-[2-(diethylamino)ethoxy]-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,8R,9S,10R,13S,14S)-17-[N-[2-(diethylamino)ethoxy]-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,8R,9S,10R,13S,14S)-17-[N-[2-(diethylamino)ethoxy]-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is CCN(CC)CCON=C(C)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (3S,8R,9S,10R,13S,14S)-17-[N-[2-(diethylamino)ethoxy]-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is FIJMHDKECICMRG-MVVRIGEBSA-N. The full InChI is InChI=1S/C27H44N2O2/c1-6-29(7-2)16-17-31-28-19(3)23-10-11-24-22-9-8-20-18-21(30)12-14-26(20,4)25(22)13-15-27(23,24)5/h8,10,21-22,24-25,30H,6-7,9,11-18H2,1-5H3/t21-,22-,24-,25-,26-,27+/m0/s1.

What are the key properties of (3S,8R,9S,10R,13S,14S)-17-[N-[2-(diethylamino)ethoxy]-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3S,8R,9S,10R,13S,14S)-17-[N-[2-(diethylamino)ethoxy]-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 428.66 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,9S,10R,13S,14S)-17-[N-[2-(diethylamino)ethoxy]-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 118646724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).