(2S)-N,N-diethyl-2-[(8S,9S,10R,13S,14S,17R)-4-imino-10,13-dimethyl-3-oxo-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide

C26H40N2O2 — CID 56981436

About (2S)-N,N-diethyl-2-[(8S,9S,10R,13S,14S,17R)-4-imino-10,13-dimethyl-3-oxo-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide

(2S)-N,N-diethyl-2-[(8S,9S,10R,13S,14S,17R)-4-imino-10,13-dimethyl-3-oxo-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide (PubChem CID 56981436) has the molecular formula C26H40N2O2 and a molecular weight of 412.62 g/mol. Its IUPAC name is (2S)-N,N-diethyl-2-[(8S,9S,10R,13S,14S,17R)-4-imino-10,13-dimethyl-3-oxo-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-N,N-diethyl-2-[(8S,9S,10R,13S,14S,17R)-4-imino-10,13-dimethyl-3-oxo-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide
• PubChem CID: 56981436
• Molecular Formula: C26H40N2O2
• Molecular Weight: 412.62 g/mol
• Exact Mass: 412.31
• IUPAC Name: (2S)-N,N-diethyl-2-[(8S,9S,10R,13S,14S,17R)-4-imino-10,13-dimethyl-3-oxo-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide
• SMILES: [H]/N=C1\C(=O)CC[C@@]2(C)C1C=C[C@H]1[C@@H]3CC[C@H]([C@H](C)C(=O)N(CC)CC)[C@@]3(C)CC[C@@H]12
• InChI: InChI=1S/C26H40N2O2/c1-6-28(7-2)24(30)16(3)18-10-11-19-17-8-9-21-23(27)22(29)13-15-26(21,5)20(17)12-14-25(18,19)4/h8-9,16-21,27H,6-7,10-15H2,1-5H3/b27-23-/t16-,17-,18+,19-,20-,21?,25+,26+/m0/s1
• InChIKey: DOZKORWTSVSOIH-REPBYDQZSA-N
• XLogP: 5.12
• TPSA: 61.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.62
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-diethyl-2-[(8S,9S,10R,13S,14S,17R)-4-imino-10,13-dimethyl-3-oxo-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide?

The IUPAC name of (2S)-N,N-diethyl-2-[(8S,9S,10R,13S,14S,17R)-4-imino-10,13-dimethyl-3-oxo-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide (CID 56981436) is (2S)-N,N-diethyl-2-[(8S,9S,10R,13S,14S,17R)-4-imino-10,13-dimethyl-3-oxo-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide.

What is the SMILES notation for (2S)-N,N-diethyl-2-[(8S,9S,10R,13S,14S,17R)-4-imino-10,13-dimethyl-3-oxo-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide?

The canonical SMILES for (2S)-N,N-diethyl-2-[(8S,9S,10R,13S,14S,17R)-4-imino-10,13-dimethyl-3-oxo-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide is [H]/N=C1\C(=O)CC[C@@]2(C)C1C=C[C@H]1[C@@H]3CC[C@H]([C@H](C)C(=O)N(CC)CC)[C@@]3(C)CC[C@@H]12.

What is the InChIKey of (2S)-N,N-diethyl-2-[(8S,9S,10R,13S,14S,17R)-4-imino-10,13-dimethyl-3-oxo-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide?

The InChIKey is DOZKORWTSVSOIH-REPBYDQZSA-N. The full InChI is InChI=1S/C26H40N2O2/c1-6-28(7-2)24(30)16(3)18-10-11-19-17-8-9-21-23(27)22(29)13-15-26(21,5)20(17)12-14-25(18,19)4/h8-9,16-21,27H,6-7,10-15H2,1-5H3/b27-23-/t16-,17-,18+,19-,20-,21?,25+,26+/m0/s1.

What are the key properties of (2S)-N,N-diethyl-2-[(8S,9S,10R,13S,14S,17R)-4-imino-10,13-dimethyl-3-oxo-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide?

(2S)-N,N-diethyl-2-[(8S,9S,10R,13S,14S,17R)-4-imino-10,13-dimethyl-3-oxo-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide has a molecular weight of 412.62 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N,N-diethyl-2-[(8S,9S,10R,13S,14S,17R)-4-imino-10,13-dimethyl-3-oxo-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide is sourced from PubChem (CID 56981436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).