(8R,9S,13S,14S,16R,17R)-13-methyl-3,16,17-tris(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-amine

C27H49NO3Si3 — CID 22297087

About (8R,9S,13S,14S,16R,17R)-13-methyl-3,16,17-tris(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-amine

(8R,9S,13S,14S,16R,17R)-13-methyl-3,16,17-tris(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-amine (PubChem CID 22297087) has the molecular formula C27H49NO3Si3 and a molecular weight of 519.95 g/mol. Its IUPAC name is (8R,9S,13S,14S,16R,17R)-13-methyl-3,16,17-tris(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-amine.

Molecular Properties

• Compound Name: (8R,9S,13S,14S,16R,17R)-13-methyl-3,16,17-tris(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-amine
• PubChem CID: 22297087
• Molecular Formula: C27H49NO3Si3
• Molecular Weight: 519.95 g/mol
• Exact Mass: 519.30
• IUPAC Name: (8R,9S,13S,14S,16R,17R)-13-methyl-3,16,17-tris(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-amine
• SMILES: C[C@]12CC[C@@H]3c4ccc(O[Si](C)(C)C)c(N)c4CC[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C
• InChI: InChI=1S/C27H49NO3Si3/c1-27-16-15-19-18-13-14-23(29-32(2,3)4)25(28)21(18)12-11-20(19)22(27)17-24(30-33(5,6)7)26(27)31-34(8,9)10/h13-14,19-20,22,24,26H,11-12,15-17,28H2,1-10H3/t19-,20-,22+,24-,26+,27+/m1/s1
• InChIKey: YUXPFICZFDXVJP-OAZUCODASA-N
• XLogP: 7.39
• TPSA: 53.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.95
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,16R,17R)-13-methyl-3,16,17-tris(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-amine?

The IUPAC name of (8R,9S,13S,14S,16R,17R)-13-methyl-3,16,17-tris(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-amine (CID 22297087) is (8R,9S,13S,14S,16R,17R)-13-methyl-3,16,17-tris(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-amine.

What is the SMILES notation for (8R,9S,13S,14S,16R,17R)-13-methyl-3,16,17-tris(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-amine?

The canonical SMILES for (8R,9S,13S,14S,16R,17R)-13-methyl-3,16,17-tris(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-amine is C[C@]12CC[C@@H]3c4ccc(O[Si](C)(C)C)c(N)c4CC[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C.

What is the InChIKey of (8R,9S,13S,14S,16R,17R)-13-methyl-3,16,17-tris(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-amine?

The InChIKey is YUXPFICZFDXVJP-OAZUCODASA-N. The full InChI is InChI=1S/C27H49NO3Si3/c1-27-16-15-19-18-13-14-23(29-32(2,3)4)25(28)21(18)12-11-20(19)22(27)17-24(30-33(5,6)7)26(27)31-34(8,9)10/h13-14,19-20,22,24,26H,11-12,15-17,28H2,1-10H3/t19-,20-,22+,24-,26+,27+/m1/s1.

What are the key properties of (8R,9S,13S,14S,16R,17R)-13-methyl-3,16,17-tris(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-amine?

(8R,9S,13S,14S,16R,17R)-13-methyl-3,16,17-tris(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-amine has a molecular weight of 519.95 g/mol, XLogP of 7.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S,16R,17R)-13-methyl-3,16,17-tris(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-amine is sourced from PubChem (CID 22297087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).