(8S,9R,10R,13S,14S)-N-tert-butyl-4-imino-7,10,13-trimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxamide

C25H40N2O2 — CID 56994560

IUPAC(8S,9R,10R,13S,14S)-N-tert-butyl-4-imino-7,10,13-trimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxamide
SMILES[H]/N=C1\C(=O)C(C(=O)NC(C)(C)C)C[C@@]2(C)C1CC(C)[C@@H]1[C@H]2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C25H40N2O2/c1-14-12-18-20(26)21(28)15(22(29)27-23(2,3)4)13-25(18,6)17-9-11-24(5)10-7-8-16(24)19(14)17/h14-19,26H,7-13H2,1-6H3,(H,27,29)/b26-20-/t14?,15?,16-,17+,18?,19-,24-,25+/m0/s1
InChIKeyUPFHEQDNOQXLLP-GZVKXLRASA-N
MW400.61 g/mol
LogP5.00
Rot. Bonds1

About (8S,9R,10R,13S,14S)-N-tert-butyl-4-imino-7,10,13-trimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxamide

(8S,9R,10R,13S,14S)-N-tert-butyl-4-imino-7,10,13-trimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxamide (PubChem CID 56994560) has the molecular formula C25H40N2O2 and a molecular weight of 400.61 g/mol. Its IUPAC name is (8S,9R,10R,13S,14S)-N-tert-butyl-4-imino-7,10,13-trimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxamide.

Molecular Properties

Compound Name(8S,9R,10R,13S,14S)-N-tert-butyl-4-imino-7,10,13-trimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxamide
PubChem CID56994560
Molecular FormulaC25H40N2O2
Molecular Weight400.61 g/mol
Exact Mass400.31
IUPAC Name(8S,9R,10R,13S,14S)-N-tert-butyl-4-imino-7,10,13-trimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxamide
SMILES[H]/N=C1\C(=O)C(C(=O)NC(C)(C)C)C[C@@]2(C)C1CC(C)[C@@H]1[C@H]2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C25H40N2O2/c1-14-12-18-20(26)21(28)15(22(29)27-23(2,3)4)13-25(18,6)17-9-11-24(5)10-7-8-16(24)19(14)17/h14-19,26H,7-13H2,1-6H3,(H,27,29)/b26-20-/t14?,15?,16-,17+,18?,19-,24-,25+/m0/s1
InChIKeyUPFHEQDNOQXLLP-GZVKXLRASA-N
XLogP5.00
TPSA70.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (8S,9R,10R,13S,14S)-N-tert-butyl-4-imino-7,10,13-trimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13S,14S)-N-tert-butyl-4-imino-7,10,13-trimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxamide?
The IUPAC name of (8S,9R,10R,13S,14S)-N-tert-butyl-4-imino-7,10,13-trimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxamide (CID 56994560) is (8S,9R,10R,13S,14S)-N-tert-butyl-4-imino-7,10,13-trimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxamide.
What is the SMILES notation for (8S,9R,10R,13S,14S)-N-tert-butyl-4-imino-7,10,13-trimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxamide?
The canonical SMILES for (8S,9R,10R,13S,14S)-N-tert-butyl-4-imino-7,10,13-trimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxamide is [H]/N=C1\C(=O)C(C(=O)NC(C)(C)C)C[C@@]2(C)C1CC(C)[C@@H]1[C@H]2CC[C@]2(C)CCC[C@@H]12.
What is the InChIKey of (8S,9R,10R,13S,14S)-N-tert-butyl-4-imino-7,10,13-trimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxamide?
The InChIKey is UPFHEQDNOQXLLP-GZVKXLRASA-N. The full InChI is InChI=1S/C25H40N2O2/c1-14-12-18-20(26)21(28)15(22(29)27-23(2,3)4)13-25(18,6)17-9-11-24(5)10-7-8-16(24)19(14)17/h14-19,26H,7-13H2,1-6H3,(H,27,29)/b26-20-/t14?,15?,16-,17+,18?,19-,24-,25+/m0/s1.
What are the key properties of (8S,9R,10R,13S,14S)-N-tert-butyl-4-imino-7,10,13-trimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxamide?
(8S,9R,10R,13S,14S)-N-tert-butyl-4-imino-7,10,13-trimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxamide has a molecular weight of 400.61 g/mol, XLogP of 5.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,13S,14S)-N-tert-butyl-4-imino-7,10,13-trimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxamide is sourced from PubChem (CID 56994560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).