[(13S,15R,17S)-3-hydroxy-15-[3-hydroxy-3-[(5-methyl-1,3-thiazol-2-yl)amino]propyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] dodecanoate

C37H56N2O4S — CID 144765084

About [(13S,15R,17S)-3-hydroxy-15-[3-hydroxy-3-[(5-methyl-1,3-thiazol-2-yl)amino]propyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] dodecanoate

[(13S,15R,17S)-3-hydroxy-15-[3-hydroxy-3-[(5-methyl-1,3-thiazol-2-yl)amino]propyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] dodecanoate (PubChem CID 144765084) has the molecular formula C37H56N2O4S and a molecular weight of 624.93 g/mol. Its IUPAC name is [(13S,15R,17S)-3-hydroxy-15-[3-hydroxy-3-[(5-methyl-1,3-thiazol-2-yl)amino]propyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] dodecanoate.

Molecular Properties

• Compound Name: [(13S,15R,17S)-3-hydroxy-15-[3-hydroxy-3-[(5-methyl-1,3-thiazol-2-yl)amino]propyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] dodecanoate
• PubChem CID: 144765084
• Molecular Formula: C37H56N2O4S
• Molecular Weight: 624.93 g/mol
• Exact Mass: 624.40
• IUPAC Name: [(13S,15R,17S)-3-hydroxy-15-[3-hydroxy-3-[(5-methyl-1,3-thiazol-2-yl)amino]propyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)O[C@H]1CC(CCC(O)Nc2ncc(C)s2)C2C3CCc4cc(O)ccc4C3CC[C@@]21C
• InChI: InChI=1S/C37H56N2O4S/c1-4-5-6-7-8-9-10-11-12-13-34(42)43-32-23-27(15-19-33(41)39-36-38-24-25(2)44-36)35-31-17-14-26-22-28(40)16-18-29(26)30(31)20-21-37(32,35)3/h16,18,22,24,27,30-33,35,40-41H,4-15,17,19-21,23H2,1-3H3,(H,38,39)/t27?,30?,31?,32-,33?,35?,37+/m0/s1
• InChIKey: JEMDFRLMCIBUKD-SSDCRFRKSA-N
• XLogP: 9.28
• TPSA: 91.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.93
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(13S,15R,17S)-3-hydroxy-15-[3-hydroxy-3-[(5-methyl-1,3-thiazol-2-yl)amino]propyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] dodecanoate?

The IUPAC name of [(13S,15R,17S)-3-hydroxy-15-[3-hydroxy-3-[(5-methyl-1,3-thiazol-2-yl)amino]propyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] dodecanoate (CID 144765084) is [(13S,15R,17S)-3-hydroxy-15-[3-hydroxy-3-[(5-methyl-1,3-thiazol-2-yl)amino]propyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] dodecanoate.

What is the SMILES notation for [(13S,15R,17S)-3-hydroxy-15-[3-hydroxy-3-[(5-methyl-1,3-thiazol-2-yl)amino]propyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] dodecanoate?

The canonical SMILES for [(13S,15R,17S)-3-hydroxy-15-[3-hydroxy-3-[(5-methyl-1,3-thiazol-2-yl)amino]propyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@H]1CC(CCC(O)Nc2ncc(C)s2)C2C3CCc4cc(O)ccc4C3CC[C@@]21C.

What is the InChIKey of [(13S,15R,17S)-3-hydroxy-15-[3-hydroxy-3-[(5-methyl-1,3-thiazol-2-yl)amino]propyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] dodecanoate?

The InChIKey is JEMDFRLMCIBUKD-SSDCRFRKSA-N. The full InChI is InChI=1S/C37H56N2O4S/c1-4-5-6-7-8-9-10-11-12-13-34(42)43-32-23-27(15-19-33(41)39-36-38-24-25(2)44-36)35-31-17-14-26-22-28(40)16-18-29(26)30(31)20-21-37(32,35)3/h16,18,22,24,27,30-33,35,40-41H,4-15,17,19-21,23H2,1-3H3,(H,38,39)/t27?,30?,31?,32-,33?,35?,37+/m0/s1.

What are the key properties of [(13S,15R,17S)-3-hydroxy-15-[3-hydroxy-3-[(5-methyl-1,3-thiazol-2-yl)amino]propyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] dodecanoate?

[(13S,15R,17S)-3-hydroxy-15-[3-hydroxy-3-[(5-methyl-1,3-thiazol-2-yl)amino]propyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] dodecanoate has a molecular weight of 624.93 g/mol, XLogP of 9.28, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(13S,15R,17S)-3-hydroxy-15-[3-hydroxy-3-[(5-methyl-1,3-thiazol-2-yl)amino]propyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] dodecanoate is sourced from PubChem (CID 144765084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).