[(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20-formyl-21-hydroxy-12-methoxy-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-[3-[(5-amino-5-oxopentan-2-yl)disulfanyl]propanoyl-methylamino]propanoate

C40H55ClN4O11S2 — CID 88555981

IUPAC[(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20-formyl-21-hydroxy-12-methoxy-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-[3-[(5-amino-5-oxopentan-2-yl)disulfanyl]propanoyl-methylamino]propanoate
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)CCC(N)=O)[C@]1(C)OC1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](C=O)/C=C/C=C(\C)C2
InChIInChI=1S/C40H55ClN4O11S2/c1-22-10-9-11-27(21-46)40(52)20-30(54-38(51)43-40)24(3)36-39(5,56-36)31(19-34(49)45(7)28-17-26(16-22)18-29(53-8)35(28)41)55-37(50)25(4)44(6)33(48)14-15-57-58-23(2)12-13-32(42)47/h9-11,17-18,21,23-25,27,30-31,36,52H,12-16,19-20H2,1-8H3,(H2,42,47)(H,43,51)/b11-9+,22-10+/t23?,24-,25+,27+,30+,31+,36?,39+,40+/m1/s1
InChIKeyCMDIXRRYWLBJJZ-VIAGUKHXSA-N
MW867.48 g/mol
LogP4.74
Rot. Bonds13

About [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20-formyl-21-hydroxy-12-methoxy-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-[3-[(5-amino-5-oxopentan-2-yl)disulfanyl]propanoyl-methylamino]propanoate

[(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20-formyl-21-hydroxy-12-methoxy-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-[3-[(5-amino-5-oxopentan-2-yl)disulfanyl]propanoyl-methylamino]propanoate (PubChem CID 88555981) has the molecular formula C40H55ClN4O11S2 and a molecular weight of 867.48 g/mol. Its IUPAC name is [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20-formyl-21-hydroxy-12-methoxy-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-[3-[(5-amino-5-oxopentan-2-yl)disulfanyl]propanoyl-methylamino]propanoate.

Molecular Properties

Compound Name[(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20-formyl-21-hydroxy-12-methoxy-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-[3-[(5-amino-5-oxopentan-2-yl)disulfanyl]propanoyl-methylamino]propanoate
PubChem CID88555981
Molecular FormulaC40H55ClN4O11S2
Molecular Weight867.48 g/mol
Exact Mass866.30
IUPAC Name[(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20-formyl-21-hydroxy-12-methoxy-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-[3-[(5-amino-5-oxopentan-2-yl)disulfanyl]propanoyl-methylamino]propanoate
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)CCC(N)=O)[C@]1(C)OC1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](C=O)/C=C/C=C(\C)C2
InChIInChI=1S/C40H55ClN4O11S2/c1-22-10-9-11-27(21-46)40(52)20-30(54-38(51)43-40)24(3)36-39(5,56-36)31(19-34(49)45(7)28-17-26(16-22)18-29(53-8)35(28)41)55-37(50)25(4)44(6)33(48)14-15-57-58-23(2)12-13-32(42)47/h9-11,17-18,21,23-25,27,30-31,36,52H,12-16,19-20H2,1-8H3,(H2,42,47)(H,43,51)/b11-9+,22-10+/t23?,24-,25+,27+,30+,31+,36?,39+,40+/m1/s1
InChIKeyCMDIXRRYWLBJJZ-VIAGUKHXSA-N
XLogP4.74
TPSA207.40 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.48
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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,5S,6S,16E,18E,20R,21S)-11-chloro-20-formyl-21-hydroxy-12-methoxy-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-[3-[(5-amino-5-oxopentan-2-yl)disulfanyl]propanoyl-methylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20-formyl-21-hydroxy-12-methoxy-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-[3-[(5-amino-5-oxopentan-2-yl)disulfanyl]propanoyl-methylamino]propanoate?
The IUPAC name of [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20-formyl-21-hydroxy-12-methoxy-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-[3-[(5-amino-5-oxopentan-2-yl)disulfanyl]propanoyl-methylamino]propanoate (CID 88555981) is [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20-formyl-21-hydroxy-12-methoxy-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-[3-[(5-amino-5-oxopentan-2-yl)disulfanyl]propanoyl-methylamino]propanoate.
What is the SMILES notation for [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20-formyl-21-hydroxy-12-methoxy-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-[3-[(5-amino-5-oxopentan-2-yl)disulfanyl]propanoyl-methylamino]propanoate?
The canonical SMILES for [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20-formyl-21-hydroxy-12-methoxy-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-[3-[(5-amino-5-oxopentan-2-yl)disulfanyl]propanoyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)CCC(N)=O)[C@]1(C)OC1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](C=O)/C=C/C=C(\C)C2.
What is the InChIKey of [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20-formyl-21-hydroxy-12-methoxy-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-[3-[(5-amino-5-oxopentan-2-yl)disulfanyl]propanoyl-methylamino]propanoate?
The InChIKey is CMDIXRRYWLBJJZ-VIAGUKHXSA-N. The full InChI is InChI=1S/C40H55ClN4O11S2/c1-22-10-9-11-27(21-46)40(52)20-30(54-38(51)43-40)24(3)36-39(5,56-36)31(19-34(49)45(7)28-17-26(16-22)18-29(53-8)35(28)41)55-37(50)25(4)44(6)33(48)14-15-57-58-23(2)12-13-32(42)47/h9-11,17-18,21,23-25,27,30-31,36,52H,12-16,19-20H2,1-8H3,(H2,42,47)(H,43,51)/b11-9+,22-10+/t23?,24-,25+,27+,30+,31+,36?,39+,40+/m1/s1.
What are the key properties of [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20-formyl-21-hydroxy-12-methoxy-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-[3-[(5-amino-5-oxopentan-2-yl)disulfanyl]propanoyl-methylamino]propanoate?
[(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20-formyl-21-hydroxy-12-methoxy-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-[3-[(5-amino-5-oxopentan-2-yl)disulfanyl]propanoyl-methylamino]propanoate has a molecular weight of 867.48 g/mol, XLogP of 4.74, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20-formyl-21-hydroxy-12-methoxy-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-[3-[(5-amino-5-oxopentan-2-yl)disulfanyl]propanoyl-methylamino]propanoate is sourced from PubChem (CID 88555981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).