(11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]propanoate

C39H56ClN3O10S2 — CID 90869720

About (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]propanoate

(11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]propanoate (PubChem CID 90869720) has the molecular formula C39H56ClN3O10S2 and a molecular weight of 826.47 g/mol. Its IUPAC name is (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]propanoate.

Molecular Properties

• Compound Name: (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]propanoate
• PubChem CID: 90869720
• Molecular Formula: C39H56ClN3O10S2
• Molecular Weight: 826.47 g/mol
• Exact Mass: 825.31
• IUPAC Name: (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SSC)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2
• InChI: InChI=1S/C39H56ClN3O10S2/c1-22-13-12-14-29(50-10)39(48)21-28(51-36(47)41-39)23(2)34-38(6,53-34)30(20-32(45)43(8)26-18-25(17-22)19-27(49-9)33(26)40)52-35(46)24(3)42(7)31(44)15-16-37(4,5)55-54-11/h12-14,18-19,23-24,28-30,34,48H,15-17,20-21H2,1-11H3,(H,41,47)/t23?,24-,28?,29?,30?,34?,38?,39?/m0/s1
• InChIKey: LTLNAIFGVAUBEJ-NRNOFDNGSA-N
• XLogP: 6.08
• TPSA: 156.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.47
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]propanoate?

The IUPAC name of (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]propanoate (CID 90869720) is (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]propanoate.

What is the SMILES notation for (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]propanoate?

The canonical SMILES for (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SSC)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2.

What is the InChIKey of (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]propanoate?

The InChIKey is LTLNAIFGVAUBEJ-NRNOFDNGSA-N. The full InChI is InChI=1S/C39H56ClN3O10S2/c1-22-13-12-14-29(50-10)39(48)21-28(51-36(47)41-39)23(2)34-38(6,53-34)30(20-32(45)43(8)26-18-25(17-22)19-27(49-9)33(26)40)52-35(46)24(3)42(7)31(44)15-16-37(4,5)55-54-11/h12-14,18-19,23-24,28-30,34,48H,15-17,20-21H2,1-11H3,(H,41,47)/t23?,24-,28?,29?,30?,34?,38?,39?/m0/s1.

What are the key properties of (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]propanoate?

(11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]propanoate has a molecular weight of 826.47 g/mol, XLogP of 6.08, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]propanoate is sourced from PubChem (CID 90869720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).