(1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-5,8,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide;2-ethylpyridine-4-carbothioamide

C43H62N4O2S — CID 134815739

About (1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-5,8,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide;2-ethylpyridine-4-carbothioamide

(1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-5,8,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide;2-ethylpyridine-4-carbothioamide (PubChem CID 134815739) has the molecular formula C43H62N4O2S and a molecular weight of 699.06 g/mol. Its IUPAC name is (1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-5,8,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide;2-ethylpyridine-4-carbothioamide.

Molecular Properties

• Compound Name: (1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-5,8,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide;2-ethylpyridine-4-carbothioamide
• PubChem CID: 134815739
• Molecular Formula: C43H62N4O2S
• Molecular Weight: 699.06 g/mol
• Exact Mass: 698.46
• IUPAC Name: (1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-5,8,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide;2-ethylpyridine-4-carbothioamide
• SMILES: CC1C[C@@]2(C)C(=CC1=O)N(C)CC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)Nc1cc(C(C)(C)C)ccc1C(C)(C)C.CCc1cc(C(N)=S)ccn1
• InChI: InChI=1S/C35H52N2O2.C8H10N2S/c1-21-19-35(9)25-15-16-34(8)24(23(25)20-37(10)30(35)18-29(21)38)13-14-27(34)31(39)36-28-17-22(32(2,3)4)11-12-26(28)33(5,6)7;1-2-7-5-6(8(9)11)3-4-10-7/h11-12,17-18,21,23-25,27H,13-16,19-20H2,1-10H3,(H,36,39);3-5H,2H2,1H3,(H2,9,11)/t21?,23?,24?,25?,27-,34+,35-;/m1./s1
• InChIKey: ASJBIALXLAWAJA-GKFHTBQQSA-N
• XLogP: 9.00
• TPSA: 88.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.06
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-5,8,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide;2-ethylpyridine-4-carbothioamide?

The IUPAC name of (1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-5,8,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide;2-ethylpyridine-4-carbothioamide (CID 134815739) is (1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-5,8,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide;2-ethylpyridine-4-carbothioamide.

What is the SMILES notation for (1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-5,8,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide;2-ethylpyridine-4-carbothioamide?

The canonical SMILES for (1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-5,8,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide;2-ethylpyridine-4-carbothioamide is CC1C[C@@]2(C)C(=CC1=O)N(C)CC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)Nc1cc(C(C)(C)C)ccc1C(C)(C)C.CCc1cc(C(N)=S)ccn1.

What is the InChIKey of (1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-5,8,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide;2-ethylpyridine-4-carbothioamide?

The InChIKey is ASJBIALXLAWAJA-GKFHTBQQSA-N. The full InChI is InChI=1S/C35H52N2O2.C8H10N2S/c1-21-19-35(9)25-15-16-34(8)24(23(25)20-37(10)30(35)18-29(21)38)13-14-27(34)31(39)36-28-17-22(32(2,3)4)11-12-26(28)33(5,6)7;1-2-7-5-6(8(9)11)3-4-10-7/h11-12,17-18,21,23-25,27H,13-16,19-20H2,1-10H3,(H,36,39);3-5H,2H2,1H3,(H2,9,11)/t21?,23?,24?,25?,27-,34+,35-;/m1./s1.

What are the key properties of (1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-5,8,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide;2-ethylpyridine-4-carbothioamide?

(1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-5,8,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide;2-ethylpyridine-4-carbothioamide has a molecular weight of 699.06 g/mol, XLogP of 9.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-5,8,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide;2-ethylpyridine-4-carbothioamide is sourced from PubChem (CID 134815739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).