[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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

C59H79ClN10O14S — CID 167575446

About [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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 167575446) has the molecular formula C59H79ClN10O14S and a molecular weight of 1219.86 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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: 167575446
• Molecular Formula: C59H79ClN10O14S
• Molecular Weight: 1219.86 g/mol
• Exact Mass: 1218.52
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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: CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c2ccccc2NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=S)NCCCCN2C(=O)C=CC2=O)C(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2
• InChI: InChI=1S/C59H79ClN10O14S/c1-32(2)49(66-56(85)63-24-13-14-26-70-45(71)22-23-46(70)72)52(75)65-40(20-16-25-62-55(61)78)51(74)64-39-19-12-11-18-38(39)53(76)68(8)36(6)54(77)83-44-30-47(73)69(9)41-29-37(28-34(4)48(41)60)27-33(3)17-15-21-43(81-10)59(80)31-42(82-57(79)67-59)35(5)50-58(44,7)84-50/h11-12,15,17-19,21-23,28-29,32,35-36,40,42-44,49-50,80H,13-14,16,20,24-27,30-31H2,1-10H3,(H,64,74)(H,65,75)(H,67,79)(H3,61,62,78)(H2,63,66,85)/b21-15+,33-17+/t35-,36+,40+,42+,43-,44+,49+,50+,58+,59+/m1/s1
• InChIKey: SDVPHFVBESZKBF-MWMYGIRPSA-N
• XLogP: 4.19
• TPSA: 322.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.86
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

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 [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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 [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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 167575446) is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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 [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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 [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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 CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c2ccccc2NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=S)NCCCCN2C(=O)C=CC2=O)C(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2.

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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 SDVPHFVBESZKBF-MWMYGIRPSA-N. The full InChI is InChI=1S/C59H79ClN10O14S/c1-32(2)49(66-56(85)63-24-13-14-26-70-45(71)22-23-46(70)72)52(75)65-40(20-16-25-62-55(61)78)51(74)64-39-19-12-11-18-38(39)53(76)68(8)36(6)54(77)83-44-30-47(73)69(9)41-29-37(28-34(4)48(41)60)27-33(3)17-15-21-43(81-10)59(80)31-42(82-57(79)67-59)35(5)50-58(44,7)84-50/h11-12,15,17-19,21-23,28-29,32,35-36,40,42-44,49-50,80H,13-14,16,20,24-27,30-31H2,1-10H3,(H,64,74)(H,65,75)(H,67,79)(H3,61,62,78)(H2,63,66,85)/b21-15+,33-17+/t35-,36+,40+,42+,43-,44+,49+,50+,58+,59+/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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?

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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 1219.86 g/mol, XLogP of 4.19, 20 rotatable bonds, 8 hydrogen bond donors, and 15 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-20-methoxy-2,5,9,12,16-pentamethyl-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 167575446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).