[(3E,5E,7R,8S,12S,13S,15S,16S)-21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate

C35H50ClN3O9S — CID 155684979

About [(3E,5E,7R,8S,12S,13S,15S,16S)-21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate

[(3E,5E,7R,8S,12S,13S,15S,16S)-21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate (PubChem CID 155684979) has the molecular formula C35H50ClN3O9S and a molecular weight of 724.32 g/mol. Its IUPAC name is [(3E,5E,7R,8S,12S,13S,15S,16S)-21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate.

Molecular Properties

• Compound Name: [(3E,5E,7R,8S,12S,13S,15S,16S)-21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate
• PubChem CID: 155684979
• Molecular Formula: C35H50ClN3O9S
• Molecular Weight: 724.32 g/mol
• Exact Mass: 723.30
• IUPAC Name: [(3E,5E,7R,8S,12S,13S,15S,16S)-21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[C@@H](C)C[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C35H50ClN3O9S/c1-20-10-9-11-29(46-8)35(44)19-28(48-34(43)37-35)22(3)15-21(2)26(47-33(42)23(4)38(5)30(40)12-13-49)18-31(41)39(6)25-16-24(14-20)17-27(45-7)32(25)36/h9-11,16-17,21-23,26,28-29,44,49H,12-15,18-19H2,1-8H3,(H,37,43)/b11-9+,20-10+/t21-,22-,23-,26-,28-,29+,35-/m0/s1
• InChIKey: OHLMPKGOGIXSKU-RGNCFENNSA-N
• XLogP: 4.70
• TPSA: 143.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.32
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3E,5E,7R,8S,12S,13S,15S,16S)-21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate?

The IUPAC name of [(3E,5E,7R,8S,12S,13S,15S,16S)-21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate (CID 155684979) is [(3E,5E,7R,8S,12S,13S,15S,16S)-21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate.

What is the SMILES notation for [(3E,5E,7R,8S,12S,13S,15S,16S)-21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate?

The canonical SMILES for [(3E,5E,7R,8S,12S,13S,15S,16S)-21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[C@@H](C)C[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 [(3E,5E,7R,8S,12S,13S,15S,16S)-21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate?

The InChIKey is OHLMPKGOGIXSKU-RGNCFENNSA-N. The full InChI is InChI=1S/C35H50ClN3O9S/c1-20-10-9-11-29(46-8)35(44)19-28(48-34(43)37-35)22(3)15-21(2)26(47-33(42)23(4)38(5)30(40)12-13-49)18-31(41)39(6)25-16-24(14-20)17-27(45-7)32(25)36/h9-11,16-17,21-23,26,28-29,44,49H,12-15,18-19H2,1-8H3,(H,37,43)/b11-9+,20-10+/t21-,22-,23-,26-,28-,29+,35-/m0/s1.

What are the key properties of [(3E,5E,7R,8S,12S,13S,15S,16S)-21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate?

[(3E,5E,7R,8S,12S,13S,15S,16S)-21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate has a molecular weight of 724.32 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3E,5E,7R,8S,12S,13S,15S,16S)-21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate is sourced from PubChem (CID 155684979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).