(3R,4S,5S)-N-[2-[2-[[6-[[(4R,7S,7aR,12bS)-3-methyl-9-propan-2-yloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]oxane-2-carbonyl]amino]ethyldisulfanyl]ethyl]-3,4,5-trihydroxy-6-[[(1S,9R,13R)-17-methyl-4-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-yl]oxy]oxane-2-carboxamide

C57H78N4O11S2 — CID 59248783

About (3R,4S,5S)-N-[2-[2-[[6-[[(4R,7S,7aR,12bS)-3-methyl-9-propan-2-yloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]oxane-2-carbonyl]amino]ethyldisulfanyl]ethyl]-3,4,5-trihydroxy-6-[[(1S,9R,13R)-17-methyl-4-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-yl]oxy]oxane-2-carboxamide

(3R,4S,5S)-N-[2-[2-[[6-[[(4R,7S,7aR,12bS)-3-methyl-9-propan-2-yloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]oxane-2-carbonyl]amino]ethyldisulfanyl]ethyl]-3,4,5-trihydroxy-6-[[(1S,9R,13R)-17-methyl-4-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-yl]oxy]oxane-2-carboxamide (PubChem CID 59248783) has the molecular formula C57H78N4O11S2 and a molecular weight of 1059.40 g/mol. Its IUPAC name is (3R,4S,5S)-N-[2-[2-[[6-[[(4R,7S,7aR,12bS)-3-methyl-9-propan-2-yloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]oxane-2-carbonyl]amino]ethyldisulfanyl]ethyl]-3,4,5-trihydroxy-6-[[(1S,9R,13R)-17-methyl-4-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-yl]oxy]oxane-2-carboxamide.

Molecular Properties

• Compound Name: (3R,4S,5S)-N-[2-[2-[[6-[[(4R,7S,7aR,12bS)-3-methyl-9-propan-2-yloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]oxane-2-carbonyl]amino]ethyldisulfanyl]ethyl]-3,4,5-trihydroxy-6-[[(1S,9R,13R)-17-methyl-4-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-yl]oxy]oxane-2-carboxamide
• PubChem CID: 59248783
• Molecular Formula: C57H78N4O11S2
• Molecular Weight: 1059.40 g/mol
• Exact Mass: 1058.51
• IUPAC Name: (3R,4S,5S)-N-[2-[2-[[6-[[(4R,7S,7aR,12bS)-3-methyl-9-propan-2-yloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]oxane-2-carbonyl]amino]ethyldisulfanyl]ethyl]-3,4,5-trihydroxy-6-[[(1S,9R,13R)-17-methyl-4-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-yl]oxy]oxane-2-carboxamide
• SMILES: CC(C)Cc1ccc2c(c1)[C@]13CCN(C)[C@H](C2)C1C=C[C@H](OC1OC(C(=O)NCCSSCCNC(=O)C2CCCC(O[C@H]4C=CC5[C@H]6Cc7ccc(OC(C)C)c8c7[C@@]5(CCN6C)[C@H]4O8)O2)[C@H](O)[C@H](O)[C@@H]1O)C3
• InChI: InChI=1S/C57H78N4O11S2/c1-31(2)26-33-10-11-34-28-40-37-14-13-36(30-56(37,39(34)27-33)18-22-60(40)5)68-55-49(64)47(62)48(63)51(72-55)54(66)59-21-25-74-73-24-20-58-53(65)44-8-7-9-45(70-44)69-43-17-15-38-41-29-35-12-16-42(67-32(3)4)50-46(35)57(38,52(43)71-50)19-23-61(41)6/h10-17,27,31-32,36-38,40-41,43-45,47-49,51-52,55,62-64H,7-9,18-26,28-30H2,1-6H3,(H,58,65)(H,59,66)/t36-,37?,38?,40+,41+,43-,44?,45?,47-,48+,49-,51?,52-,55?,56-,57-/m0/s1
• InChIKey: UDFURTDCYKHNHW-ZVKPJPOOSA-N
• XLogP: 4.98
• TPSA: 180.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1059.40
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-N-[2-[2-[[6-[[(4R,7S,7aR,12bS)-3-methyl-9-propan-2-yloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]oxane-2-carbonyl]amino]ethyldisulfanyl]ethyl]-3,4,5-trihydroxy-6-[[(1S,9R,13R)-17-methyl-4-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-yl]oxy]oxane-2-carboxamide?

The IUPAC name of (3R,4S,5S)-N-[2-[2-[[6-[[(4R,7S,7aR,12bS)-3-methyl-9-propan-2-yloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]oxane-2-carbonyl]amino]ethyldisulfanyl]ethyl]-3,4,5-trihydroxy-6-[[(1S,9R,13R)-17-methyl-4-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-yl]oxy]oxane-2-carboxamide (CID 59248783) is (3R,4S,5S)-N-[2-[2-[[6-[[(4R,7S,7aR,12bS)-3-methyl-9-propan-2-yloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]oxane-2-carbonyl]amino]ethyldisulfanyl]ethyl]-3,4,5-trihydroxy-6-[[(1S,9R,13R)-17-methyl-4-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-yl]oxy]oxane-2-carboxamide.

What is the SMILES notation for (3R,4S,5S)-N-[2-[2-[[6-[[(4R,7S,7aR,12bS)-3-methyl-9-propan-2-yloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]oxane-2-carbonyl]amino]ethyldisulfanyl]ethyl]-3,4,5-trihydroxy-6-[[(1S,9R,13R)-17-methyl-4-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-yl]oxy]oxane-2-carboxamide?

The canonical SMILES for (3R,4S,5S)-N-[2-[2-[[6-[[(4R,7S,7aR,12bS)-3-methyl-9-propan-2-yloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]oxane-2-carbonyl]amino]ethyldisulfanyl]ethyl]-3,4,5-trihydroxy-6-[[(1S,9R,13R)-17-methyl-4-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-yl]oxy]oxane-2-carboxamide is CC(C)Cc1ccc2c(c1)[C@]13CCN(C)[C@H](C2)C1C=C[C@H](OC1OC(C(=O)NCCSSCCNC(=O)C2CCCC(O[C@H]4C=CC5[C@H]6Cc7ccc(OC(C)C)c8c7[C@@]5(CCN6C)[C@H]4O8)O2)[C@H](O)[C@H](O)[C@@H]1O)C3.

What is the InChIKey of (3R,4S,5S)-N-[2-[2-[[6-[[(4R,7S,7aR,12bS)-3-methyl-9-propan-2-yloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]oxane-2-carbonyl]amino]ethyldisulfanyl]ethyl]-3,4,5-trihydroxy-6-[[(1S,9R,13R)-17-methyl-4-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-yl]oxy]oxane-2-carboxamide?

The InChIKey is UDFURTDCYKHNHW-ZVKPJPOOSA-N. The full InChI is InChI=1S/C57H78N4O11S2/c1-31(2)26-33-10-11-34-28-40-37-14-13-36(30-56(37,39(34)27-33)18-22-60(40)5)68-55-49(64)47(62)48(63)51(72-55)54(66)59-21-25-74-73-24-20-58-53(65)44-8-7-9-45(70-44)69-43-17-15-38-41-29-35-12-16-42(67-32(3)4)50-46(35)57(38,52(43)71-50)19-23-61(41)6/h10-17,27,31-32,36-38,40-41,43-45,47-49,51-52,55,62-64H,7-9,18-26,28-30H2,1-6H3,(H,58,65)(H,59,66)/t36-,37?,38?,40+,41+,43-,44?,45?,47-,48+,49-,51?,52-,55?,56-,57-/m0/s1.

What are the key properties of (3R,4S,5S)-N-[2-[2-[[6-[[(4R,7S,7aR,12bS)-3-methyl-9-propan-2-yloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]oxane-2-carbonyl]amino]ethyldisulfanyl]ethyl]-3,4,5-trihydroxy-6-[[(1S,9R,13R)-17-methyl-4-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-yl]oxy]oxane-2-carboxamide?

(3R,4S,5S)-N-[2-[2-[[6-[[(4R,7S,7aR,12bS)-3-methyl-9-propan-2-yloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]oxane-2-carbonyl]amino]ethyldisulfanyl]ethyl]-3,4,5-trihydroxy-6-[[(1S,9R,13R)-17-methyl-4-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-yl]oxy]oxane-2-carboxamide has a molecular weight of 1059.40 g/mol, XLogP of 4.98, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S)-N-[2-[2-[[6-[[(4R,7S,7aR,12bS)-3-methyl-9-propan-2-yloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]oxane-2-carbonyl]amino]ethyldisulfanyl]ethyl]-3,4,5-trihydroxy-6-[[(1S,9R,13R)-17-methyl-4-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-yl]oxy]oxane-2-carboxamide is sourced from PubChem (CID 59248783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).