[(4E,6Z,9R,10E,12R,13S,14R,16S)-13-hydroxy-8,14-dimethoxy-19-[2-[2-[2-[4-[2-methoxy-5-nitro-4-[1-[6-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethylamino]-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

C63H93N9O18S — CID 177419160

About [(4E,6Z,9R,10E,12R,13S,14R,16S)-13-hydroxy-8,14-dimethoxy-19-[2-[2-[2-[4-[2-methoxy-5-nitro-4-[1-[6-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethylamino]-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

[(4E,6Z,9R,10E,12R,13S,14R,16S)-13-hydroxy-8,14-dimethoxy-19-[2-[2-[2-[4-[2-methoxy-5-nitro-4-[1-[6-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethylamino]-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 177419160) has the molecular formula C63H93N9O18S and a molecular weight of 1296.55 g/mol. Its IUPAC name is [(4E,6Z,9R,10E,12R,13S,14R,16S)-13-hydroxy-8,14-dimethoxy-19-[2-[2-[2-[4-[2-methoxy-5-nitro-4-[1-[6-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethylamino]-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,6Z,9R,10E,12R,13S,14R,16S)-13-hydroxy-8,14-dimethoxy-19-[2-[2-[2-[4-[2-methoxy-5-nitro-4-[1-[6-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethylamino]-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 177419160
• Molecular Formula: C63H93N9O18S
• Molecular Weight: 1296.55 g/mol
• Exact Mass: 1295.64
• IUPAC Name: [(4E,6Z,9R,10E,12R,13S,14R,16S)-13-hydroxy-8,14-dimethoxy-19-[2-[2-[2-[4-[2-methoxy-5-nitro-4-[1-[6-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethylamino]-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• SMILES: COc1cc(C(C)NC(=O)CCCCCNC(=O)CCCC[C@H]2SCC3NC(=O)NC32)c([N+](=O)[O-])cc1OCCCC(=O)NCCOCCOCCNC1=C2C[C@H](C)C[C@@H](OC)[C@@H](O)[C@H](C)/C=C(\C)[C@@H](OC(N)=O)C(OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
• InChI: InChI=1S/C63H93N9O18S/c1-37-30-43-56(47(73)34-44(59(43)78)69-61(79)38(2)16-14-17-48(84-6)60(90-62(64)80)40(4)32-39(3)58(77)51(31-37)86-8)67-24-27-88-29-28-87-26-23-66-54(75)21-15-25-89-50-35-46(72(82)83)42(33-49(50)85-7)41(5)68-55(76)20-10-9-13-22-65-53(74)19-12-11-18-52-57-45(36-91-52)70-63(81)71-57/h14,16-17,32-35,37,39,41,45,48,51-52,57-58,60,67,77H,9-13,15,18-31,36H2,1-8H3,(H2,64,80)(H,65,74)(H,66,75)(H,68,76)(H,69,79)(H2,70,71,81)/b17-14-,38-16+,40-32+/t37-,39+,41?,45?,48?,51+,52+,57?,58-,60+/m0/s1
• InChIKey: YXHBTHRDSOIILD-PWZWLSLPSA-N
• XLogP: 4.86
• TPSA: 374.77 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 33
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1296.55
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,9R,10E,12R,13S,14R,16S)-13-hydroxy-8,14-dimethoxy-19-[2-[2-[2-[4-[2-methoxy-5-nitro-4-[1-[6-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethylamino]-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The IUPAC name of [(4E,6Z,9R,10E,12R,13S,14R,16S)-13-hydroxy-8,14-dimethoxy-19-[2-[2-[2-[4-[2-methoxy-5-nitro-4-[1-[6-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethylamino]-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 177419160) is [(4E,6Z,9R,10E,12R,13S,14R,16S)-13-hydroxy-8,14-dimethoxy-19-[2-[2-[2-[4-[2-methoxy-5-nitro-4-[1-[6-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethylamino]-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

What is the SMILES notation for [(4E,6Z,9R,10E,12R,13S,14R,16S)-13-hydroxy-8,14-dimethoxy-19-[2-[2-[2-[4-[2-methoxy-5-nitro-4-[1-[6-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethylamino]-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The canonical SMILES for [(4E,6Z,9R,10E,12R,13S,14R,16S)-13-hydroxy-8,14-dimethoxy-19-[2-[2-[2-[4-[2-methoxy-5-nitro-4-[1-[6-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethylamino]-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is COc1cc(C(C)NC(=O)CCCCCNC(=O)CCCC[C@H]2SCC3NC(=O)NC32)c([N+](=O)[O-])cc1OCCCC(=O)NCCOCCOCCNC1=C2C[C@H](C)C[C@@H](OC)[C@@H](O)[C@H](C)/C=C(\C)[C@@H](OC(N)=O)C(OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O.

What is the InChIKey of [(4E,6Z,9R,10E,12R,13S,14R,16S)-13-hydroxy-8,14-dimethoxy-19-[2-[2-[2-[4-[2-methoxy-5-nitro-4-[1-[6-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethylamino]-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The InChIKey is YXHBTHRDSOIILD-PWZWLSLPSA-N. The full InChI is InChI=1S/C63H93N9O18S/c1-37-30-43-56(47(73)34-44(59(43)78)69-61(79)38(2)16-14-17-48(84-6)60(90-62(64)80)40(4)32-39(3)58(77)51(31-37)86-8)67-24-27-88-29-28-87-26-23-66-54(75)21-15-25-89-50-35-46(72(82)83)42(33-49(50)85-7)41(5)68-55(76)20-10-9-13-22-65-53(74)19-12-11-18-52-57-45(36-91-52)70-63(81)71-57/h14,16-17,32-35,37,39,41,45,48,51-52,57-58,60,67,77H,9-13,15,18-31,36H2,1-8H3,(H2,64,80)(H,65,74)(H,66,75)(H,68,76)(H,69,79)(H2,70,71,81)/b17-14-,38-16+,40-32+/t37-,39+,41?,45?,48?,51+,52+,57?,58-,60+/m0/s1.

What are the key properties of [(4E,6Z,9R,10E,12R,13S,14R,16S)-13-hydroxy-8,14-dimethoxy-19-[2-[2-[2-[4-[2-methoxy-5-nitro-4-[1-[6-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethylamino]-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

[(4E,6Z,9R,10E,12R,13S,14R,16S)-13-hydroxy-8,14-dimethoxy-19-[2-[2-[2-[4-[2-methoxy-5-nitro-4-[1-[6-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethylamino]-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate has a molecular weight of 1296.55 g/mol, XLogP of 4.86, 33 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,9R,10E,12R,13S,14R,16S)-13-hydroxy-8,14-dimethoxy-19-[2-[2-[2-[4-[2-methoxy-5-nitro-4-[1-[6-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethylamino]-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is sourced from PubChem (CID 177419160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).