[3,5-bis[[(11S)-5-methoxy-14-methyl-2-oxo-1,9,14,16-tetrazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] [5-(2-propoxyethylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate

About [3,5-bis[[(11S)-5-methoxy-14-methyl-2-oxo-1,9,14,16-tetrazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] [5-(2-propoxyethylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate

[3,5-bis[[(11S)-5-methoxy-14-methyl-2-oxo-1,9,14,16-tetrazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] [5-(2-propoxyethylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate (PubChem CID 167344914) has the molecular formula C58H63N9O18S and a molecular weight of 1206.25 g/mol. Its IUPAC name is [3,5-bis[[(11S)-5-methoxy-14-methyl-2-oxo-1,9,14,16-tetrazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] [5-(2-propoxyethylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate.

Molecular Properties

Compound Name	[3,5-bis[[(11S)-5-methoxy-14-methyl-2-oxo-1,9,14,16-tetrazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] [5-(2-propoxyethylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate
PubChem CID	167344914
Molecular Formula	C58H63N9O18S
Molecular Weight	1206.25 g/mol
Exact Mass	1205.40
IUPAC Name	[3,5-bis[[(11S)-5-methoxy-14-methyl-2-oxo-1,9,14,16-tetrazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] [5-(2-propoxyethylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate
SMILES	CCCOCCNC(=O)c1ccc(OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(OS(=O)(=O)Oc2cc(COc3cc4c(cc3OC)C(=O)N3Cc5ncn(C)c5C[C@H]3C=N4)cc(COc3cc4c(cc3OC)C(=O)N3Cc5ncn(C)c5C[C@H]3C=N4)c2)c1
InChI	InChI=1S/C58H63N9O18S/c1-6-10-79-11-9-59-55(72)33-7-8-45(82-58-54(71)53(70)52(69)51(26-68)83-58)50(15-33)85-86(75,76)84-36-13-31(27-80-48-20-39-37(18-46(48)77-4)56(73)66-24-41-43(64(2)29-62-41)16-34(66)22-60-39)12-32(14-36)28-81-49-21-40-38(19-47(49)78-5)57(74)67-25-42-44(65(3)30-63-42)17-35(67)23-61-40/h7-8,12-15,18-23,29-30,34-35,51-54,58,68-71H,6,9-11,16-17,24-28H2,1-5H3,(H,59,72)/t34-,35-,51+,52-,53-,54+,58?/m0/s1
InChIKey	APFDVCXSMMASEJ-QTHWMPJWSA-N
XLogP	2.93
TPSA	328.21 Å²
H-Bond Donors	5
H-Bond Acceptors	24
Rotatable Bonds	21
Heavy Atoms	86
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1206.25
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[[(11S)-5-methoxy-14-methyl-2-oxo-1,9,14,16-tetrazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] [5-(2-propoxyethylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?

The IUPAC name of [3,5-bis[[(11S)-5-methoxy-14-methyl-2-oxo-1,9,14,16-tetrazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] [5-(2-propoxyethylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate (CID 167344914) is [3,5-bis[[(11S)-5-methoxy-14-methyl-2-oxo-1,9,14,16-tetrazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] [5-(2-propoxyethylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate.

What is the SMILES notation for [3,5-bis[[(11S)-5-methoxy-14-methyl-2-oxo-1,9,14,16-tetrazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] [5-(2-propoxyethylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?

The canonical SMILES for [3,5-bis[[(11S)-5-methoxy-14-methyl-2-oxo-1,9,14,16-tetrazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] [5-(2-propoxyethylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate is CCCOCCNC(=O)c1ccc(OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(OS(=O)(=O)Oc2cc(COc3cc4c(cc3OC)C(=O)N3Cc5ncn(C)c5C[C@H]3C=N4)cc(COc3cc4c(cc3OC)C(=O)N3Cc5ncn(C)c5C[C@H]3C=N4)c2)c1.

What is the InChIKey of [3,5-bis[[(11S)-5-methoxy-14-methyl-2-oxo-1,9,14,16-tetrazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] [5-(2-propoxyethylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?

The InChIKey is APFDVCXSMMASEJ-QTHWMPJWSA-N. The full InChI is InChI=1S/C58H63N9O18S/c1-6-10-79-11-9-59-55(72)33-7-8-45(82-58-54(71)53(70)52(69)51(26-68)83-58)50(15-33)85-86(75,76)84-36-13-31(27-80-48-20-39-37(18-46(48)77-4)56(73)66-24-41-43(64(2)29-62-41)16-34(66)22-60-39)12-32(14-36)28-81-49-21-40-38(19-47(49)78-5)57(74)67-25-42-44(65(3)30-63-42)17-35(67)23-61-40/h7-8,12-15,18-23,29-30,34-35,51-54,58,68-71H,6,9-11,16-17,24-28H2,1-5H3,(H,59,72)/t34-,35-,51+,52-,53-,54+,58?/m0/s1.

What are the key properties of [3,5-bis[[(11S)-5-methoxy-14-methyl-2-oxo-1,9,14,16-tetrazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] [5-(2-propoxyethylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?

Where does this data come from?

All data for [3,5-bis[[(11S)-5-methoxy-14-methyl-2-oxo-1,9,14,16-tetrazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] [5-(2-propoxyethylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate is sourced from PubChem (CID 167344914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).