[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] sulfate

About [5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] sulfate

[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] sulfate (PubChem CID 162776621) has the molecular formula C57H64N8O20S and a molecular weight of 1213.24 g/mol. Its IUPAC name is [5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] sulfate.

Molecular Properties

Compound Name	[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] sulfate
PubChem CID	162776621
Molecular Formula	C57H64N8O20S
Molecular Weight	1213.24 g/mol
Exact Mass	1212.40
IUPAC Name	[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] sulfate
SMILES	C=C1C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5CC(=C)C[C@H]5C=N6)cc(OS(=O)(=O)Oc5cc(C(=O)NCCOCCOCCOCCN=[N+]=[N-])ccc5OC5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)c4)c(OC)cc3C(=O)N2C1
InChI	InChI=1S/C57H64N8O20S/c1-32-15-37-25-60-42-23-47(45(75-3)21-40(42)55(71)64(37)27-32)80-30-34-17-35(31-81-48-24-43-41(22-46(48)76-4)56(72)65-28-33(2)16-38(65)26-61-43)19-39(18-34)84-86(73,74)85-49-20-36(5-6-44(49)82-57-53(69)52(68)51(67)50(29-66)83-57)54(70)59-7-9-77-11-13-79-14-12-78-10-8-62-63-58/h5-6,17-26,37-38,50-53,57,66-69H,1-2,7-16,27-31H2,3-4H3,(H,59,70)/t37-,38-,50+,51-,52-,53+,57?/m0/s1
InChIKey	YKEFWLNEGJLHTF-PIBQUHIUSA-N
XLogP	3.81
TPSA	359.79 Å²
H-Bond Donors	5
H-Bond Acceptors	23
Rotatable Bonds	28
Heavy Atoms	86
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1213.24
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] sulfate?

The IUPAC name of [5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] sulfate (CID 162776621) is [5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] sulfate.

What is the SMILES notation for [5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] sulfate?

The canonical SMILES for [5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] sulfate is C=C1C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5CC(=C)C[C@H]5C=N6)cc(OS(=O)(=O)Oc5cc(C(=O)NCCOCCOCCOCCN=[N+]=[N-])ccc5OC5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)c4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of [5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] sulfate?

The InChIKey is YKEFWLNEGJLHTF-PIBQUHIUSA-N. The full InChI is InChI=1S/C57H64N8O20S/c1-32-15-37-25-60-42-23-47(45(75-3)21-40(42)55(71)64(37)27-32)80-30-34-17-35(31-81-48-24-43-41(22-46(48)76-4)56(72)65-28-33(2)16-38(65)26-61-43)19-39(18-34)84-86(73,74)85-49-20-36(5-6-44(49)82-57-53(69)52(68)51(67)50(29-66)83-57)54(70)59-7-9-77-11-13-79-14-12-78-10-8-62-63-58/h5-6,17-26,37-38,50-53,57,66-69H,1-2,7-16,27-31H2,3-4H3,(H,59,70)/t37-,38-,50+,51-,52-,53+,57?/m0/s1.

What are the key properties of [5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] sulfate?

Where does this data come from?

All data for [5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] sulfate is sourced from PubChem (CID 162776621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).