[(1S,2S,4R,5S,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate

C35H48ClN3O10S — CID 163580727

About [(1S,2S,4R,5S,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate

[(1S,2S,4R,5S,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate (PubChem CID 163580727) has the molecular formula C35H48ClN3O10S and a molecular weight of 738.30 g/mol. Its IUPAC name is [(1S,2S,4R,5S,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate.

Molecular Properties

• Compound Name: [(1S,2S,4R,5S,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate
• PubChem CID: 163580727
• Molecular Formula: C35H48ClN3O10S
• Molecular Weight: 738.30 g/mol
• Exact Mass: 737.27
• IUPAC Name: [(1S,2S,4R,5S,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-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@@]1(C)C[C@](C)(O1)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C35H48ClN3O10S/c1-20-10-9-11-25(46-8)35(44)18-27(48-32(43)37-35)34(4)19-33(3,49-34)26(47-31(42)21(2)38(5)28(40)12-13-50)17-29(41)39(6)23-15-22(14-20)16-24(45-7)30(23)36/h9-11,15-16,21,25-27,44,50H,12-14,17-19H2,1-8H3,(H,37,43)/b11-9+,20-10+/t21-,25+,26-,27-,33+,34-,35-/m0/s1
• InChIKey: GHIDXSZSMDTPOZ-FAFDVTLESA-N
• XLogP: 3.98
• TPSA: 153.17 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	738.30
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,5S,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate?

The IUPAC name of [(1S,2S,4R,5S,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate (CID 163580727) is [(1S,2S,4R,5S,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate.

What is the SMILES notation for [(1S,2S,4R,5S,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate?

The canonical SMILES for [(1S,2S,4R,5S,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-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@@]1(C)C[C@](C)(O1)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(1S,2S,4R,5S,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate?

The InChIKey is GHIDXSZSMDTPOZ-FAFDVTLESA-N. The full InChI is InChI=1S/C35H48ClN3O10S/c1-20-10-9-11-25(46-8)35(44)18-27(48-32(43)37-35)34(4)19-33(3,49-34)26(47-31(42)21(2)38(5)28(40)12-13-50)17-29(41)39(6)23-15-22(14-20)16-24(45-7)30(23)36/h9-11,15-16,21,25-27,44,50H,12-14,17-19H2,1-8H3,(H,37,43)/b11-9+,20-10+/t21-,25+,26-,27-,33+,34-,35-/m0/s1.

What are the key properties of [(1S,2S,4R,5S,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate?

[(1S,2S,4R,5S,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate has a molecular weight of 738.30 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4R,5S,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate is sourced from PubChem (CID 163580727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).