(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-N-(2-morpholin-4-ylethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine

C31H52N2O3Si — CID 58636505

About (13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-N-(2-morpholin-4-ylethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine

(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-N-(2-morpholin-4-ylethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine (PubChem CID 58636505) has the molecular formula C31H52N2O3Si and a molecular weight of 528.85 g/mol. Its IUPAC name is (13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-N-(2-morpholin-4-ylethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine.

Molecular Properties

• Compound Name: (13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-N-(2-morpholin-4-ylethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
• PubChem CID: 58636505
• Molecular Formula: C31H52N2O3Si
• Molecular Weight: 528.85 g/mol
• Exact Mass: 528.37
• IUPAC Name: (13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-N-(2-morpholin-4-ylethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
• SMILES: COc1cc2c(cc1O[Si](C)(C)C(C)(C)C)CCC1C2CC[C@@]2(C)C1CC[C@@H]2NCCN1CCOCC1
• InChI: InChI=1S/C31H52N2O3Si/c1-30(2,3)37(6,7)36-28-20-22-8-9-24-23(25(22)21-27(28)34-5)12-13-31(4)26(24)10-11-29(31)32-14-15-33-16-18-35-19-17-33/h20-21,23-24,26,29,32H,8-19H2,1-7H3/t23?,24?,26?,29-,31-/m0/s1
• InChIKey: FTSHSTMACRDIED-OPLSZASJSA-N
• XLogP: 6.23
• TPSA: 42.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.85
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-N-(2-morpholin-4-ylethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine?

The IUPAC name of (13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-N-(2-morpholin-4-ylethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine (CID 58636505) is (13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-N-(2-morpholin-4-ylethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine.

What is the SMILES notation for (13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-N-(2-morpholin-4-ylethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine?

The canonical SMILES for (13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-N-(2-morpholin-4-ylethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine is COc1cc2c(cc1O[Si](C)(C)C(C)(C)C)CCC1C2CC[C@@]2(C)C1CC[C@@H]2NCCN1CCOCC1.

What is the InChIKey of (13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-N-(2-morpholin-4-ylethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine?

The InChIKey is FTSHSTMACRDIED-OPLSZASJSA-N. The full InChI is InChI=1S/C31H52N2O3Si/c1-30(2,3)37(6,7)36-28-20-22-8-9-24-23(25(22)21-27(28)34-5)12-13-31(4)26(24)10-11-29(31)32-14-15-33-16-18-35-19-17-33/h20-21,23-24,26,29,32H,8-19H2,1-7H3/t23?,24?,26?,29-,31-/m0/s1.

What are the key properties of (13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-N-(2-morpholin-4-ylethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine?

(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-N-(2-morpholin-4-ylethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine has a molecular weight of 528.85 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-N-(2-morpholin-4-ylethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine is sourced from PubChem (CID 58636505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).