[5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-(4-cyclohexyl-4-methoxypiperidin-1-yl)-2-fluorophenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-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

C64H95FN12O20S2 — CID 59524982

IUPAC[5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-(4-cyclohexyl-4-methoxypiperidin-1-yl)-2-fluorophenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-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
SMILESCOC1(C2CCCCC2)CCN(c2ccc(-c3nnc(N4CCC(CNC5C[C@@H](O)CNC(=O)[C@@H]6[C@@H](O)[C@@H](C)CN6C(=O)[C@H]([C@H](O)CCNC(CO)CO)NC(=O)[C@H]([C@H](O)Cc6ccc(O)c(OS(=O)(=O)O)c6)NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@H]([C@@H](C)O)NC5=O)CC4)s3)c(F)c2)CC1
InChIInChI=1S/C64H95FN12O20S2/c1-34-30-77-54(55(34)86)59(90)68-29-41(81)26-45(67-28-36-14-19-75(20-15-36)63-73-72-60(98-63)43-11-10-40(25-44(43)65)74-21-16-64(96-3,17-22-74)38-7-5-4-6-8-38)56(87)69-51(35(2)80)61(91)76-31-42(82)27-46(76)57(88)70-52(49(85)23-37-9-12-47(83)50(24-37)97-99(93,94)95)58(89)71-53(62(77)92)48(84)13-18-66-39(32-78)33-79/h9-12,24-25,34-36,38-39,41-42,45-46,48-49,51-55,66-67,78-86H,4-8,13-23,26-33H2,1-3H3,(H,68,90)(H,69,87)(H,70,88)(H,71,89)(H,93,94,95)/t34-,35+,41+,42+,45?,46-,48+,49+,51-,52-,53-,54-,55-/m0/s1
InChIKeyZHTYVYXIEOPOKK-NFQMXIJOSA-N
MW1435.66 g/mol
LogP-2.85
Rot. Bonds21

About [5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-(4-cyclohexyl-4-methoxypiperidin-1-yl)-2-fluorophenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-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,20R,24S,25S,26S)-18-[[1-[5-[4-(4-cyclohexyl-4-methoxypiperidin-1-yl)-2-fluorophenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-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 59524982) has the molecular formula C64H95FN12O20S2 and a molecular weight of 1435.66 g/mol. Its IUPAC name is [5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-(4-cyclohexyl-4-methoxypiperidin-1-yl)-2-fluorophenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-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,20R,24S,25S,26S)-18-[[1-[5-[4-(4-cyclohexyl-4-methoxypiperidin-1-yl)-2-fluorophenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-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 CID59524982
Molecular FormulaC64H95FN12O20S2
Molecular Weight1435.66 g/mol
Exact Mass1434.62
IUPAC Name[5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-(4-cyclohexyl-4-methoxypiperidin-1-yl)-2-fluorophenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-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
SMILESCOC1(C2CCCCC2)CCN(c2ccc(-c3nnc(N4CCC(CNC5C[C@@H](O)CNC(=O)[C@@H]6[C@@H](O)[C@@H](C)CN6C(=O)[C@H]([C@H](O)CCNC(CO)CO)NC(=O)[C@H]([C@H](O)Cc6ccc(O)c(OS(=O)(=O)O)c6)NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@H]([C@@H](C)O)NC5=O)CC4)s3)c(F)c2)CC1
InChIInChI=1S/C64H95FN12O20S2/c1-34-30-77-54(55(34)86)59(90)68-29-41(81)26-45(67-28-36-14-19-75(20-15-36)63-73-72-60(98-63)43-11-10-40(25-44(43)65)74-21-16-64(96-3,17-22-74)38-7-5-4-6-8-38)56(87)69-51(35(2)80)61(91)76-31-42(82)27-46(76)57(88)70-52(49(85)23-37-9-12-47(83)50(24-37)97-99(93,94)95)58(89)71-53(62(77)92)48(84)13-18-66-39(32-78)33-79/h9-12,24-25,34-36,38-39,41-42,45-46,48-49,51-55,66-67,78-86H,4-8,13-23,26-33H2,1-3H3,(H,68,90)(H,69,87)(H,70,88)(H,71,89)(H,93,94,95)/t34-,35+,41+,42+,45?,46-,48+,49+,51-,52-,53-,54-,55-/m0/s1
InChIKeyZHTYVYXIEOPOKK-NFQMXIJOSA-N
XLogP-2.85
TPSA468.24 Ų
H-Bond Donors16
H-Bond Acceptors26
Rotatable Bonds21
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001435.66
LogP ≤ 5-2.85
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze [5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-(4-cyclohexyl-4-methoxypiperidin-1-yl)-2-fluorophenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-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,20R,24S,25S,26S)-18-[[1-[5-[4-(4-cyclohexyl-4-methoxypiperidin-1-yl)-2-fluorophenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-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,20R,24S,25S,26S)-18-[[1-[5-[4-(4-cyclohexyl-4-methoxypiperidin-1-yl)-2-fluorophenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-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 59524982) is [5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-(4-cyclohexyl-4-methoxypiperidin-1-yl)-2-fluorophenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-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,20R,24S,25S,26S)-18-[[1-[5-[4-(4-cyclohexyl-4-methoxypiperidin-1-yl)-2-fluorophenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-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,20R,24S,25S,26S)-18-[[1-[5-[4-(4-cyclohexyl-4-methoxypiperidin-1-yl)-2-fluorophenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-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 COC1(C2CCCCC2)CCN(c2ccc(-c3nnc(N4CCC(CNC5C[C@@H](O)CNC(=O)[C@@H]6[C@@H](O)[C@@H](C)CN6C(=O)[C@H]([C@H](O)CCNC(CO)CO)NC(=O)[C@H]([C@H](O)Cc6ccc(O)c(OS(=O)(=O)O)c6)NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@H]([C@@H](C)O)NC5=O)CC4)s3)c(F)c2)CC1.
What is the InChIKey of [5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-(4-cyclohexyl-4-methoxypiperidin-1-yl)-2-fluorophenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-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 ZHTYVYXIEOPOKK-NFQMXIJOSA-N. The full InChI is InChI=1S/C64H95FN12O20S2/c1-34-30-77-54(55(34)86)59(90)68-29-41(81)26-45(67-28-36-14-19-75(20-15-36)63-73-72-60(98-63)43-11-10-40(25-44(43)65)74-21-16-64(96-3,17-22-74)38-7-5-4-6-8-38)56(87)69-51(35(2)80)61(91)76-31-42(82)27-46(76)57(88)70-52(49(85)23-37-9-12-47(83)50(24-37)97-99(93,94)95)58(89)71-53(62(77)92)48(84)13-18-66-39(32-78)33-79/h9-12,24-25,34-36,38-39,41-42,45-46,48-49,51-55,66-67,78-86H,4-8,13-23,26-33H2,1-3H3,(H,68,90)(H,69,87)(H,70,88)(H,71,89)(H,93,94,95)/t34-,35+,41+,42+,45?,46-,48+,49+,51-,52-,53-,54-,55-/m0/s1.
What are the key properties of [5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-(4-cyclohexyl-4-methoxypiperidin-1-yl)-2-fluorophenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-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,20R,24S,25S,26S)-18-[[1-[5-[4-(4-cyclohexyl-4-methoxypiperidin-1-yl)-2-fluorophenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-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 1435.66 g/mol, XLogP of -2.85, 21 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-(4-cyclohexyl-4-methoxypiperidin-1-yl)-2-fluorophenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-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 59524982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).