[5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[5-[4-[6-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methylamino]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate

C65H88N12O18S2 — CID 89019554

IUPAC[5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[5-[4-[6-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methylamino]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate
SMILESC[C@@H](O)[C@@H]1NC(=O)[C@@H](NCC2CCC(c3nnc(-c4ccc(-c5ccc(N6CCC(OCC7CCC7)CC6)nc5)cc4)s3)CC2)CCCNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)Cc2ccc(O)c(OS(=O)(=O)O)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIInChI=1S/C65H88N12O18S2/c1-34-31-77-56(57(34)84)61(88)67-22-4-7-45(68-29-36-8-11-40(12-9-36)62-73-74-63(96-62)41-15-13-39(14-16-41)42-17-19-52(69-30-42)75-23-20-44(21-24-75)94-33-37-5-3-6-37)58(85)70-53(35(2)78)64(89)76-32-43(79)27-46(76)59(86)71-54(60(87)72-55(65(77)90)49(82)28-51(66)83)48(81)25-38-10-18-47(80)50(26-38)95-97(91,92)93/h10,13-19,26,30,34-37,40,43-46,48-49,53-57,68,78-82,84H,3-9,11-12,20-25,27-29,31-33H2,1-2H3,(H2,66,83)(H,67,88)(H,70,85)(H,71,86)(H,72,87)(H,91,92,93)/t34-,35+,36?,40?,43+,45-,46-,48+,49+,53-,54-,55-,56-,57-/m0/s1
InChIKeyKGPHHFNYFFFNOH-VOQVJHTPSA-N
MW1389.62 g/mol
LogP-0.07
Rot. Bonds19

About [5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[5-[4-[6-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methylamino]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate

[5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[5-[4-[6-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methylamino]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate (PubChem CID 89019554) has the molecular formula C65H88N12O18S2 and a molecular weight of 1389.62 g/mol. Its IUPAC name is [5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[5-[4-[6-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methylamino]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate.

Molecular Properties

Compound Name[5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[5-[4-[6-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methylamino]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate
PubChem CID89019554
Molecular FormulaC65H88N12O18S2
Molecular Weight1389.62 g/mol
Exact Mass1388.58
IUPAC Name[5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[5-[4-[6-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methylamino]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate
SMILESC[C@@H](O)[C@@H]1NC(=O)[C@@H](NCC2CCC(c3nnc(-c4ccc(-c5ccc(N6CCC(OCC7CCC7)CC6)nc5)cc4)s3)CC2)CCCNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)Cc2ccc(O)c(OS(=O)(=O)O)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIInChI=1S/C65H88N12O18S2/c1-34-31-77-56(57(34)84)61(88)67-22-4-7-45(68-29-36-8-11-40(12-9-36)62-73-74-63(96-62)41-15-13-39(14-16-41)42-17-19-52(69-30-42)75-23-20-44(21-24-75)94-33-37-5-3-6-37)58(85)70-53(35(2)78)64(89)76-32-43(79)27-46(76)59(86)71-54(60(87)72-55(65(77)90)49(82)28-51(66)83)48(81)25-38-10-18-47(80)50(26-38)95-97(91,92)93/h10,13-19,26,30,34-37,40,43-46,48-49,53-57,68,78-82,84H,3-9,11-12,20-25,27-29,31-33H2,1-2H3,(H2,66,83)(H,67,88)(H,70,85)(H,71,86)(H,72,87)(H,91,92,93)/t34-,35+,36?,40?,43+,45-,46-,48+,49+,53-,54-,55-,56-,57-/m0/s1
InChIKeyKGPHHFNYFFFNOH-VOQVJHTPSA-N
XLogP-0.07
TPSA448.26 Ų
H-Bond Donors13
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001389.62
LogP ≤ 5-0.07
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[5-[4-[6-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methylamino]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[5-[4-[6-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methylamino]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate?
The IUPAC name of [5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[5-[4-[6-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methylamino]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate (CID 89019554) is [5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[5-[4-[6-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methylamino]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate.
What is the SMILES notation for [5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[5-[4-[6-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methylamino]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate?
The canonical SMILES for [5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[5-[4-[6-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methylamino]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate is C[C@@H](O)[C@@H]1NC(=O)[C@@H](NCC2CCC(c3nnc(-c4ccc(-c5ccc(N6CCC(OCC7CCC7)CC6)nc5)cc4)s3)CC2)CCCNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)Cc2ccc(O)c(OS(=O)(=O)O)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.
What is the InChIKey of [5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[5-[4-[6-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methylamino]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate?
The InChIKey is KGPHHFNYFFFNOH-VOQVJHTPSA-N. The full InChI is InChI=1S/C65H88N12O18S2/c1-34-31-77-56(57(34)84)61(88)67-22-4-7-45(68-29-36-8-11-40(12-9-36)62-73-74-63(96-62)41-15-13-39(14-16-41)42-17-19-52(69-30-42)75-23-20-44(21-24-75)94-33-37-5-3-6-37)58(85)70-53(35(2)78)64(89)76-32-43(79)27-46(76)59(86)71-54(60(87)72-55(65(77)90)49(82)28-51(66)83)48(81)25-38-10-18-47(80)50(26-38)95-97(91,92)93/h10,13-19,26,30,34-37,40,43-46,48-49,53-57,68,78-82,84H,3-9,11-12,20-25,27-29,31-33H2,1-2H3,(H2,66,83)(H,67,88)(H,70,85)(H,71,86)(H,72,87)(H,91,92,93)/t34-,35+,36?,40?,43+,45-,46-,48+,49+,53-,54-,55-,56-,57-/m0/s1.
What are the key properties of [5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[5-[4-[6-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methylamino]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate?
[5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[5-[4-[6-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methylamino]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate has a molecular weight of 1389.62 g/mol, XLogP of -0.07, 19 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[5-[4-[6-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-pyridinyl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methylamino]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate is sourced from PubChem (CID 89019554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).