[(2R,6S,16E,18E,20R,21S)-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-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl]amino]propanoate

About [(2R,6S,16E,18E,20R,21S)-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-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl]amino]propanoate

[(2R,6S,16E,18E,20R,21S)-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-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl]amino]propanoate (PubChem CID 58687462) has the molecular formula C41H59ClN4O11S2 and a molecular weight of 883.53 g/mol. Its IUPAC name is [(2R,6S,16E,18E,20R,21S)-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-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl]amino]propanoate.

Molecular Properties

Compound Name	[(2R,6S,16E,18E,20R,21S)-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-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl]amino]propanoate
PubChem CID	58687462
Molecular Formula	C41H59ClN4O11S2
Molecular Weight	883.53 g/mol
Exact Mass	882.33
IUPAC Name	[(2R,6S,16E,18E,20R,21S)-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-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl]amino]propanoate
SMILES	CNC(=O)CCC(C)SSCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)CC(OC(=O)N2)[C@@H](C)C2OC21C
InChI	InChI=1S/C41H59ClN4O11S2/c1-23-12-11-13-31(54-10)41(52)22-30(55-39(51)44-41)25(3)37-40(5,57-37)32(21-35(49)46(8)28-19-27(18-23)20-29(53-9)36(28)42)56-38(50)26(4)45(7)34(48)16-17-58-59-24(2)14-15-33(47)43-6/h11-13,19-20,24-26,30-32,37,52H,14-18,21-22H2,1-10H3,(H,43,47)(H,44,51)/b13-11+,23-12+/t24?,25-,26+,30?,31-,32+,37?,40?,41+/m1/s1
InChIKey	NSPKSXDGFXTFNV-NCPOBITRSA-N
XLogP	5.20
TPSA	185.57 Å²
H-Bond Donors	3
H-Bond Acceptors	13
Rotatable Bonds	13
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.53
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,6S,16E,18E,20R,21S)-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-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl]amino]propanoate?

The IUPAC name of [(2R,6S,16E,18E,20R,21S)-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-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl]amino]propanoate (CID 58687462) is [(2R,6S,16E,18E,20R,21S)-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-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl]amino]propanoate.

What is the SMILES notation for [(2R,6S,16E,18E,20R,21S)-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-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl]amino]propanoate?

The canonical SMILES for [(2R,6S,16E,18E,20R,21S)-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-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl]amino]propanoate is CNC(=O)CCC(C)SSCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)CC(OC(=O)N2)[C@@H](C)C2OC21C.

What is the InChIKey of [(2R,6S,16E,18E,20R,21S)-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-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl]amino]propanoate?

The InChIKey is NSPKSXDGFXTFNV-NCPOBITRSA-N. The full InChI is InChI=1S/C41H59ClN4O11S2/c1-23-12-11-13-31(54-10)41(52)22-30(55-39(51)44-41)25(3)37-40(5,57-37)32(21-35(49)46(8)28-19-27(18-23)20-29(53-9)36(28)42)56-38(50)26(4)45(7)34(48)16-17-58-59-24(2)14-15-33(47)43-6/h11-13,19-20,24-26,30-32,37,52H,14-18,21-22H2,1-10H3,(H,43,47)(H,44,51)/b13-11+,23-12+/t24?,25-,26+,30?,31-,32+,37?,40?,41+/m1/s1.

What are the key properties of [(2R,6S,16E,18E,20R,21S)-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-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl]amino]propanoate?

Where does this data come from?

All data for [(2R,6S,16E,18E,20R,21S)-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-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl]amino]propanoate is sourced from PubChem (CID 58687462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).