[(1S,2R,3S,5S,6S,16E,18E,20R)-11-[3-chloro-4-[3-(methyldisulfanyl)propanoylamino]phenyl]-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] 2-methylpropanoate

C42H54ClN3O10S2 — CID 138743355

IUPAC[(1S,2R,3S,5S,6S,16E,18E,20R)-11-[3-chloro-4-[3-(methyldisulfanyl)propanoylamino]phenyl]-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] 2-methylpropanoate
SMILESCOc1cc2cc(c1-c1ccc(NC(=O)CCSSC)c(Cl)c1)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1CC(O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIInChI=1S/C42H54ClN3O10S2/c1-23(2)39(49)55-34-21-36(48)46(6)30-18-26(19-31(52-7)37(30)27-13-14-29(28(43)20-27)44-35(47)15-16-58-57-9)17-24(3)11-10-12-33(53-8)42(51)22-32(54-40(50)45-42)25(4)38-41(34,5)56-38/h10-14,18-20,23,25,32-34,38,51H,15-17,21-22H2,1-9H3,(H,44,47)(H,45,50)/b12-10+,24-11+/t25-,32+,33-,34+,38+,41+,42?/m1/s1
InChIKeyHCBIWFZAILAIEK-JNSLWTDFSA-N
MW860.49 g/mol
LogP7.33
Rot. Bonds10

About [(1S,2R,3S,5S,6S,16E,18E,20R)-11-[3-chloro-4-[3-(methyldisulfanyl)propanoylamino]phenyl]-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] 2-methylpropanoate

[(1S,2R,3S,5S,6S,16E,18E,20R)-11-[3-chloro-4-[3-(methyldisulfanyl)propanoylamino]phenyl]-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] 2-methylpropanoate (PubChem CID 138743355) has the molecular formula C42H54ClN3O10S2 and a molecular weight of 860.49 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R)-11-[3-chloro-4-[3-(methyldisulfanyl)propanoylamino]phenyl]-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] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S,2R,3S,5S,6S,16E,18E,20R)-11-[3-chloro-4-[3-(methyldisulfanyl)propanoylamino]phenyl]-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] 2-methylpropanoate
PubChem CID138743355
Molecular FormulaC42H54ClN3O10S2
Molecular Weight860.49 g/mol
Exact Mass859.29
IUPAC Name[(1S,2R,3S,5S,6S,16E,18E,20R)-11-[3-chloro-4-[3-(methyldisulfanyl)propanoylamino]phenyl]-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] 2-methylpropanoate
SMILESCOc1cc2cc(c1-c1ccc(NC(=O)CCSSC)c(Cl)c1)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1CC(O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIInChI=1S/C42H54ClN3O10S2/c1-23(2)39(49)55-34-21-36(48)46(6)30-18-26(19-31(52-7)37(30)27-13-14-29(28(43)20-27)44-35(47)15-16-58-57-9)17-24(3)11-10-12-33(53-8)42(51)22-32(54-40(50)45-42)25(4)38-41(34,5)56-38/h10-14,18-20,23,25,32-34,38,51H,15-17,21-22H2,1-9H3,(H,44,47)(H,45,50)/b12-10+,24-11+/t25-,32+,33-,34+,38+,41+,42?/m1/s1
InChIKeyHCBIWFZAILAIEK-JNSLWTDFSA-N
XLogP7.33
TPSA165.26 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.49
LogP ≤ 57.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,5S,6S,16E,18E,20R)-11-[3-chloro-4-[3-(methyldisulfanyl)propanoylamino]phenyl]-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] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R)-11-[3-chloro-4-[3-(methyldisulfanyl)propanoylamino]phenyl]-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] 2-methylpropanoate?
The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R)-11-[3-chloro-4-[3-(methyldisulfanyl)propanoylamino]phenyl]-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] 2-methylpropanoate (CID 138743355) is [(1S,2R,3S,5S,6S,16E,18E,20R)-11-[3-chloro-4-[3-(methyldisulfanyl)propanoylamino]phenyl]-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] 2-methylpropanoate.
What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R)-11-[3-chloro-4-[3-(methyldisulfanyl)propanoylamino]phenyl]-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] 2-methylpropanoate?
The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R)-11-[3-chloro-4-[3-(methyldisulfanyl)propanoylamino]phenyl]-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] 2-methylpropanoate is COc1cc2cc(c1-c1ccc(NC(=O)CCSSC)c(Cl)c1)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1CC(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)-11-[3-chloro-4-[3-(methyldisulfanyl)propanoylamino]phenyl]-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] 2-methylpropanoate?
The InChIKey is HCBIWFZAILAIEK-JNSLWTDFSA-N. The full InChI is InChI=1S/C42H54ClN3O10S2/c1-23(2)39(49)55-34-21-36(48)46(6)30-18-26(19-31(52-7)37(30)27-13-14-29(28(43)20-27)44-35(47)15-16-58-57-9)17-24(3)11-10-12-33(53-8)42(51)22-32(54-40(50)45-42)25(4)38-41(34,5)56-38/h10-14,18-20,23,25,32-34,38,51H,15-17,21-22H2,1-9H3,(H,44,47)(H,45,50)/b12-10+,24-11+/t25-,32+,33-,34+,38+,41+,42?/m1/s1.
What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R)-11-[3-chloro-4-[3-(methyldisulfanyl)propanoylamino]phenyl]-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] 2-methylpropanoate?
[(1S,2R,3S,5S,6S,16E,18E,20R)-11-[3-chloro-4-[3-(methyldisulfanyl)propanoylamino]phenyl]-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] 2-methylpropanoate has a molecular weight of 860.49 g/mol, XLogP of 7.33, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,5S,6S,16E,18E,20R)-11-[3-chloro-4-[3-(methyldisulfanyl)propanoylamino]phenyl]-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] 2-methylpropanoate is sourced from PubChem (CID 138743355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).