[(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-[methyl-[4-methyl-4-[1-[6-[6-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)-5-(3-methylsulfanylpropanoylamino)-3-pyridinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate

C62H80ClN7O16S3 — CID 163618847

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-[methyl-[4-methyl-4-[1-[6-[6-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)-5-(3-methylsulfanylpropanoylamino)-3-pyridinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]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-[methyl-[4-methyl-4-[1-[6-[6-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)-5-(3-methylsulfanylpropanoylamino)-3-pyridinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate (PubChem CID 163618847) has the molecular formula C62H80ClN7O16S3 and a molecular weight of 1311.01 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-[methyl-[4-methyl-4-[1-[6-[6-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)-5-(3-methylsulfanylpropanoylamino)-3-pyridinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]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-[methyl-[4-methyl-4-[1-[6-[6-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)-5-(3-methylsulfanylpropanoylamino)-3-pyridinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate
• PubChem CID: 163618847
• Molecular Formula: C62H80ClN7O16S3
• Molecular Weight: 1311.01 g/mol
• Exact Mass: 1309.45
• 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-[methyl-[4-methyl-4-[1-[6-[6-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)-5-(3-methylsulfanylpropanoylamino)-3-pyridinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SC1CC(=O)N(CCCCCC(=O)c3cnc(N4C(=O)C=C(SC)C4=O)c(NC(=O)CCSC)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/C62H80ClN7O16S3/c1-34-17-16-19-46(83-10)62(81)32-43(84-59(80)66-62)35(2)54-61(6,86-54)47(31-50(74)68(8)40-26-37(25-34)27-42(82-9)53(40)63)85-58(79)36(3)67(7)49(73)20-22-60(4,5)89-45-30-51(75)69(56(45)77)23-15-13-14-18-41(71)38-28-39(65-48(72)21-24-87-11)55(64-33-38)70-52(76)29-44(88-12)57(70)78/h16-17,19,26-29,33,35-36,43,45-47,54,81H,13-15,18,20-25,30-32H2,1-12H3,(H,65,72)(H,66,80)/b19-16+,34-17+/t35-,36+,43+,45?,46-,47+,54+,61+,62+/m1/s1
• InChIKey: DNZFJJROSGMGKB-BMACHAQKSA-N
• XLogP: 7.58
• TPSA: 290.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1311.01
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-[methyl-[4-methyl-4-[1-[6-[6-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)-5-(3-methylsulfanylpropanoylamino)-3-pyridinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]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-[methyl-[4-methyl-4-[1-[6-[6-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)-5-(3-methylsulfanylpropanoylamino)-3-pyridinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate (CID 163618847) 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-[methyl-[4-methyl-4-[1-[6-[6-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)-5-(3-methylsulfanylpropanoylamino)-3-pyridinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]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-[methyl-[4-methyl-4-[1-[6-[6-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)-5-(3-methylsulfanylpropanoylamino)-3-pyridinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]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-[methyl-[4-methyl-4-[1-[6-[6-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)-5-(3-methylsulfanylpropanoylamino)-3-pyridinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SC1CC(=O)N(CCCCCC(=O)c3cnc(N4C(=O)C=C(SC)C4=O)c(NC(=O)CCSC)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-[methyl-[4-methyl-4-[1-[6-[6-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)-5-(3-methylsulfanylpropanoylamino)-3-pyridinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate?

The InChIKey is DNZFJJROSGMGKB-BMACHAQKSA-N. The full InChI is InChI=1S/C62H80ClN7O16S3/c1-34-17-16-19-46(83-10)62(81)32-43(84-59(80)66-62)35(2)54-61(6,86-54)47(31-50(74)68(8)40-26-37(25-34)27-42(82-9)53(40)63)85-58(79)36(3)67(7)49(73)20-22-60(4,5)89-45-30-51(75)69(56(45)77)23-15-13-14-18-41(71)38-28-39(65-48(72)21-24-87-11)55(64-33-38)70-52(76)29-44(88-12)57(70)78/h16-17,19,26-29,33,35-36,43,45-47,54,81H,13-15,18,20-25,30-32H2,1-12H3,(H,65,72)(H,66,80)/b19-16+,34-17+/t35-,36+,43+,45?,46-,47+,54+,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-[methyl-[4-methyl-4-[1-[6-[6-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)-5-(3-methylsulfanylpropanoylamino)-3-pyridinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]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-[methyl-[4-methyl-4-[1-[6-[6-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)-5-(3-methylsulfanylpropanoylamino)-3-pyridinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate has a molecular weight of 1311.01 g/mol, XLogP of 7.58, 23 rotatable bonds, 3 hydrogen bond donors, and 20 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-[methyl-[4-methyl-4-[1-[6-[6-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)-5-(3-methylsulfanylpropanoylamino)-3-pyridinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate is sourced from PubChem (CID 163618847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).