[(1S,2R,3S,5S,6S,16Z,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] (2R)-2-[methyl-[3-(phenyldisulfanyl)propanoyl]amino]propanoate

About [(1S,2R,3S,5S,6S,16Z,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] (2R)-2-[methyl-[3-(phenyldisulfanyl)propanoyl]amino]propanoate

[(1S,2R,3S,5S,6S,16Z,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] (2R)-2-[methyl-[3-(phenyldisulfanyl)propanoyl]amino]propanoate (PubChem CID 21457781) has the molecular formula C41H52ClN3O10S2 and a molecular weight of 846.46 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16Z,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] (2R)-2-[methyl-[3-(phenyldisulfanyl)propanoyl]amino]propanoate.

Molecular Properties

Compound Name	[(1S,2R,3S,5S,6S,16Z,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] (2R)-2-[methyl-[3-(phenyldisulfanyl)propanoyl]amino]propanoate
PubChem CID	21457781
Molecular Formula	C41H52ClN3O10S2
Molecular Weight	846.46 g/mol
Exact Mass	845.28
IUPAC Name	[(1S,2R,3S,5S,6S,16Z,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] (2R)-2-[methyl-[3-(phenyldisulfanyl)propanoyl]amino]propanoate
SMILES	COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(=O)CCSSc1ccccc1)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(/C)C2
InChI	InChI=1S/C41H52ClN3O10S2/c1-24-13-12-16-32(52-8)41(50)23-31(53-39(49)43-41)25(2)37-40(4,55-37)33(22-35(47)45(6)29-20-27(19-24)21-30(51-7)36(29)42)54-38(48)26(3)44(5)34(46)17-18-56-57-28-14-10-9-11-15-28/h9-16,20-21,25-26,31-33,37,50H,17-19,22-23H2,1-8H3,(H,43,49)/b16-12+,24-13-/t25-,26-,31+,32-,33+,37+,40+,41+/m1/s1
InChIKey	RWPJHYYGAGYJMG-WPQCIXIMSA-N
XLogP	6.35
TPSA	156.47 Å²
H-Bond Donors	2
H-Bond Acceptors	12
Rotatable Bonds	10
Heavy Atoms	57
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.46
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 [(1S,2R,3S,5S,6S,16Z,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] (2R)-2-[methyl-[3-(phenyldisulfanyl)propanoyl]amino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6S,16Z,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] (2R)-2-[methyl-[3-(phenyldisulfanyl)propanoyl]amino]propanoate (CID 21457781) is [(1S,2R,3S,5S,6S,16Z,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] (2R)-2-[methyl-[3-(phenyldisulfanyl)propanoyl]amino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16Z,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] (2R)-2-[methyl-[3-(phenyldisulfanyl)propanoyl]amino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6S,16Z,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] (2R)-2-[methyl-[3-(phenyldisulfanyl)propanoyl]amino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(=O)CCSSc1ccccc1)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(/C)C2.

What is the InChIKey of [(1S,2R,3S,5S,6S,16Z,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] (2R)-2-[methyl-[3-(phenyldisulfanyl)propanoyl]amino]propanoate?

The InChIKey is RWPJHYYGAGYJMG-WPQCIXIMSA-N. The full InChI is InChI=1S/C41H52ClN3O10S2/c1-24-13-12-16-32(52-8)41(50)23-31(53-39(49)43-41)25(2)37-40(4,55-37)33(22-35(47)45(6)29-20-27(19-24)21-30(51-7)36(29)42)54-38(48)26(3)44(5)34(46)17-18-56-57-28-14-10-9-11-15-28/h9-16,20-21,25-26,31-33,37,50H,17-19,22-23H2,1-8H3,(H,43,49)/b16-12+,24-13-/t25-,26-,31+,32-,33+,37+,40+,41+/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16Z,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] (2R)-2-[methyl-[3-(phenyldisulfanyl)propanoyl]amino]propanoate?

Where does this data come from?

All data for [(1S,2R,3S,5S,6S,16Z,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] (2R)-2-[methyl-[3-(phenyldisulfanyl)propanoyl]amino]propanoate is sourced from PubChem (CID 21457781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).