[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate

C36H51N3O10S — CID 142354538

About [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate (PubChem CID 142354538) has the molecular formula C36H51N3O10S and a molecular weight of 717.88 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate
• PubChem CID: 142354538
• Molecular Formula: C36H51N3O10S
• Molecular Weight: 717.88 g/mol
• Exact Mass: 717.33
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate
• SMILES: COc1cc2cc(c1C)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C36H51N3O10S/c1-20-11-10-12-28(46-9)36(44)19-27(47-34(43)37-36)22(3)32-35(5,49-32)29(48-33(42)23(4)38(6)30(40)13-14-50)18-31(41)39(7)25-16-24(15-20)17-26(45-8)21(25)2/h10-12,16-17,22-23,27-29,32,44,50H,13-15,18-19H2,1-9H3,(H,37,43)/b12-10+,20-11+/t22-,23+,27+,28-,29+,32+,35+,36+/m1/s1
• InChIKey: KYXLPKKCHQYMPO-RYEUHTJPSA-N
• XLogP: 3.49
• TPSA: 156.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.88
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate (CID 142354538) is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate is COc1cc2cc(c1C)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate?

The InChIKey is KYXLPKKCHQYMPO-RYEUHTJPSA-N. The full InChI is InChI=1S/C36H51N3O10S/c1-20-11-10-12-28(46-9)36(44)19-27(47-34(43)37-36)22(3)32-35(5,49-32)29(48-33(42)23(4)38(6)30(40)13-14-50)18-31(41)39(7)25-16-24(15-20)17-26(45-8)21(25)2/h10-12,16-17,22-23,27-29,32,44,50H,13-15,18-19H2,1-9H3,(H,37,43)/b12-10+,20-11+/t22-,23+,27+,28-,29+,32+,35+,36+/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate?

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate has a molecular weight of 717.88 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate is sourced from PubChem (CID 142354538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).