[(1S,2R,3S,5S,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-[3-[1-[2-[2-[2-[[4-[(3S,5R)-3,5-bis[2,5-dioxo-3,4-bis(sulfanyl)pyrrolidin-1-yl]piperidin-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate

C62H83ClN8O20S5 — CID 154957905

About [(1S,2R,3S,5S,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-[3-[1-[2-[2-[2-[[4-[(3S,5R)-3,5-bis[2,5-dioxo-3,4-bis(sulfanyl)pyrrolidin-1-yl]piperidin-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate

[(1S,2R,3S,5S,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-[3-[1-[2-[2-[2-[[4-[(3S,5R)-3,5-bis[2,5-dioxo-3,4-bis(sulfanyl)pyrrolidin-1-yl]piperidin-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate (PubChem CID 154957905) has the molecular formula C62H83ClN8O20S5 and a molecular weight of 1456.17 g/mol. Its IUPAC name is [(1S,2R,3S,5S,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-[3-[1-[2-[2-[2-[[4-[(3S,5R)-3,5-bis[2,5-dioxo-3,4-bis(sulfanyl)pyrrolidin-1-yl]piperidin-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,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-[3-[1-[2-[2-[2-[[4-[(3S,5R)-3,5-bis[2,5-dioxo-3,4-bis(sulfanyl)pyrrolidin-1-yl]piperidin-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate
• PubChem CID: 154957905
• Molecular Formula: C62H83ClN8O20S5
• Molecular Weight: 1456.17 g/mol
• Exact Mass: 1454.40
• IUPAC Name: [(1S,2R,3S,5S,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-[3-[1-[2-[2-[2-[[4-[(3S,5R)-3,5-bis[2,5-dioxo-3,4-bis(sulfanyl)pyrrolidin-1-yl]piperidin-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC1CC(=O)N(CCOCCOCCNC(=O)CCC(=O)N3C[C@H](N4C(=O)C(S)C(S)C4=O)C[C@H](N4C(=O)C(S)C(S)C4=O)C3)C1=O)[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/C62H83ClN8O20S5/c1-31-10-9-11-41(86-8)62(84)28-39(89-60(83)65-62)32(2)53-61(4,91-53)42(27-46(75)67(6)37-23-34(22-31)24-38(85-7)48(37)63)90-59(82)33(3)66(5)44(73)14-21-96-40-26-47(76)69(54(40)77)16-18-88-20-19-87-17-15-64-43(72)12-13-45(74)68-29-35(70-55(78)49(92)50(93)56(70)79)25-36(30-68)71-57(80)51(94)52(95)58(71)81/h9-11,23-24,32-33,35-36,39-42,49-53,84,92-95H,12-22,25-30H2,1-8H3,(H,64,72)(H,65,83)/b11-9+,31-10+/t32-,33+,35-,36+,39+,40?,41-,42+,49?,50?,51?,52?,53+,61+,62+/m1/s1
• InChIKey: NXAWRFUTEULGAQ-BKYYUWEVSA-N
• XLogP: 1.60
• TPSA: 336.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1456.17
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,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-[3-[1-[2-[2-[2-[[4-[(3S,5R)-3,5-bis[2,5-dioxo-3,4-bis(sulfanyl)pyrrolidin-1-yl]piperidin-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,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-[3-[1-[2-[2-[2-[[4-[(3S,5R)-3,5-bis[2,5-dioxo-3,4-bis(sulfanyl)pyrrolidin-1-yl]piperidin-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate (CID 154957905) is [(1S,2R,3S,5S,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-[3-[1-[2-[2-[2-[[4-[(3S,5R)-3,5-bis[2,5-dioxo-3,4-bis(sulfanyl)pyrrolidin-1-yl]piperidin-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,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-[3-[1-[2-[2-[2-[[4-[(3S,5R)-3,5-bis[2,5-dioxo-3,4-bis(sulfanyl)pyrrolidin-1-yl]piperidin-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,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-[3-[1-[2-[2-[2-[[4-[(3S,5R)-3,5-bis[2,5-dioxo-3,4-bis(sulfanyl)pyrrolidin-1-yl]piperidin-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC1CC(=O)N(CCOCCOCCNC(=O)CCC(=O)N3C[C@H](N4C(=O)C(S)C(S)C4=O)C[C@H](N4C(=O)C(S)C(S)C4=O)C3)C1=O)[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,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-[3-[1-[2-[2-[2-[[4-[(3S,5R)-3,5-bis[2,5-dioxo-3,4-bis(sulfanyl)pyrrolidin-1-yl]piperidin-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?

The InChIKey is NXAWRFUTEULGAQ-BKYYUWEVSA-N. The full InChI is InChI=1S/C62H83ClN8O20S5/c1-31-10-9-11-41(86-8)62(84)28-39(89-60(83)65-62)32(2)53-61(4,91-53)42(27-46(75)67(6)37-23-34(22-31)24-38(85-7)48(37)63)90-59(82)33(3)66(5)44(73)14-21-96-40-26-47(76)69(54(40)77)16-18-88-20-19-87-17-15-64-43(72)12-13-45(74)68-29-35(70-55(78)49(92)50(93)56(70)79)25-36(30-68)71-57(80)51(94)52(95)58(71)81/h9-11,23-24,32-33,35-36,39-42,49-53,84,92-95H,12-22,25-30H2,1-8H3,(H,64,72)(H,65,83)/b11-9+,31-10+/t32-,33+,35-,36+,39+,40?,41-,42+,49?,50?,51?,52?,53+,61+,62+/m1/s1.

What are the key properties of [(1S,2R,3S,5S,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-[3-[1-[2-[2-[2-[[4-[(3S,5R)-3,5-bis[2,5-dioxo-3,4-bis(sulfanyl)pyrrolidin-1-yl]piperidin-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?

[(1S,2R,3S,5S,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-[3-[1-[2-[2-[2-[[4-[(3S,5R)-3,5-bis[2,5-dioxo-3,4-bis(sulfanyl)pyrrolidin-1-yl]piperidin-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate has a molecular weight of 1456.17 g/mol, XLogP of 1.60, 23 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5S,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-[3-[1-[2-[2-[2-[[4-[(3S,5R)-3,5-bis[2,5-dioxo-3,4-bis(sulfanyl)pyrrolidin-1-yl]piperidin-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate is sourced from PubChem (CID 154957905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).