[(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]-methylamino]propanoate

C58H77ClN10O15S — CID 155383740

About [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]-methylamino]propanoate

[(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]-methylamino]propanoate (PubChem CID 155383740) has the molecular formula C58H77ClN10O15S and a molecular weight of 1221.83 g/mol. Its IUPAC name is [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]-methylamino]propanoate
• PubChem CID: 155383740
• Molecular Formula: C58H77ClN10O15S
• Molecular Weight: 1221.83 g/mol
• Exact Mass: 1220.50
• IUPAC Name: [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c1ccccc1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=S)NCCCCN1C(=O)C=CC1=O)C(C)C)[C@]1(C)O[C@H]1C[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C58H77ClN10O15S/c1-32(2)49(65-55(85)62-23-12-13-25-69-45(70)21-22-46(69)71)51(74)64-39(19-15-24-61-54(60)77)50(73)63-38-18-11-10-17-37(38)52(75)67(6)34(4)53(76)83-43-30-47(72)68(7)40-27-35(28-41(80-8)48(40)59)26-33(3)16-14-20-42(81-9)58(79)31-36(82-56(78)66-58)29-44-57(43,5)84-44/h10-11,14,16-18,20-22,27-28,32,34,36,39,42-44,49,79H,12-13,15,19,23-26,29-31H2,1-9H3,(H,63,73)(H,64,74)(H,66,78)(H3,60,61,77)(H2,62,65,85)/b20-14+,33-16+/t34-,36+,39-,42+,43-,44-,49-,57-,58-/m0/s1
• InChIKey: XWZZHFOAURWPNE-XOAUWJKESA-N
• XLogP: 3.65
• TPSA: 331.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1221.83
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]-methylamino]propanoate?

The IUPAC name of [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]-methylamino]propanoate (CID 155383740) is [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]-methylamino]propanoate.

What is the SMILES notation for [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]-methylamino]propanoate?

The canonical SMILES for [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c1ccccc1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=S)NCCCCN1C(=O)C=CC1=O)C(C)C)[C@]1(C)O[C@H]1C[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]-methylamino]propanoate?

The InChIKey is XWZZHFOAURWPNE-XOAUWJKESA-N. The full InChI is InChI=1S/C58H77ClN10O15S/c1-32(2)49(65-55(85)62-23-12-13-25-69-45(70)21-22-46(69)71)51(74)64-39(19-15-24-61-54(60)77)50(73)63-38-18-11-10-17-37(38)52(75)67(6)34(4)53(76)83-43-30-47(72)68(7)40-27-35(28-41(80-8)48(40)59)26-33(3)16-14-20-42(81-9)58(79)31-36(82-56(78)66-58)29-44-57(43,5)84-44/h10-11,14,16-18,20-22,27-28,32,34,36,39,42-44,49,79H,12-13,15,19,23-26,29-31H2,1-9H3,(H,63,73)(H,64,74)(H,66,78)(H3,60,61,77)(H2,62,65,85)/b20-14+,33-16+/t34-,36+,39-,42+,43-,44-,49-,57-,58-/m0/s1.

What are the key properties of [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]-methylamino]propanoate?

[(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]-methylamino]propanoate has a molecular weight of 1221.83 g/mol, XLogP of 3.65, 21 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]-methylamino]propanoate is sourced from PubChem (CID 155383740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).