N-[(E)-[(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]acetamide

C31H52N2O — CID 20836461

About N-[(E)-[(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]acetamide

N-[(E)-[(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]acetamide (PubChem CID 20836461) has the molecular formula C31H52N2O and a molecular weight of 468.77 g/mol. Its IUPAC name is N-[(E)-[(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]acetamide.

Molecular Properties

• Compound Name: N-[(E)-[(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]acetamide
• PubChem CID: 20836461
• Molecular Formula: C31H52N2O
• Molecular Weight: 468.77 g/mol
• Exact Mass: 468.41
• IUPAC Name: N-[(E)-[(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]acetamide
• SMILES: CC(=O)N/N=C1\CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1(C)C
• InChI: InChI=1S/C31H52N2O/c1-20(2)10-9-11-21(3)24-13-14-25-23-12-15-27-29(5,6)28(33-32-22(4)34)17-19-31(27,8)26(23)16-18-30(24,25)7/h15,20-21,23-26H,9-14,16-19H2,1-8H3,(H,32,34)/b33-28+/t21-,23+,24-,25+,26+,30-,31-/m1/s1
• InChIKey: RCFQMFZAFWOVMT-HONOXQLJSA-N
• XLogP: 8.16
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.77
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[(E)-[(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]acetamide?

The IUPAC name of N-[(E)-[(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]acetamide (CID 20836461) is N-[(E)-[(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]acetamide.

What is the SMILES notation for N-[(E)-[(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]acetamide?

The canonical SMILES for N-[(E)-[(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]acetamide is CC(=O)N/N=C1\CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1(C)C.

What is the InChIKey of N-[(E)-[(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]acetamide?

The InChIKey is RCFQMFZAFWOVMT-HONOXQLJSA-N. The full InChI is InChI=1S/C31H52N2O/c1-20(2)10-9-11-21(3)24-13-14-25-23-12-15-27-29(5,6)28(33-32-22(4)34)17-19-31(27,8)26(23)16-18-30(24,25)7/h15,20-21,23-26H,9-14,16-19H2,1-8H3,(H,32,34)/b33-28+/t21-,23+,24-,25+,26+,30-,31-/m1/s1.

What are the key properties of N-[(E)-[(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]acetamide?

N-[(E)-[(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]acetamide has a molecular weight of 468.77 g/mol, XLogP of 8.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]acetamide is sourced from PubChem (CID 20836461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).