tert-butyl N-[(3S)-3-hydroxy-4-[[(3R)-3-hydroxy-3-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]amino]-4-oxobutyl]carbamate

C67H93N11O24S2 — CID 59998189

About tert-butyl N-[(3S)-3-hydroxy-4-[[(3R)-3-hydroxy-3-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]amino]-4-oxobutyl]carbamate

tert-butyl N-[(3S)-3-hydroxy-4-[[(3R)-3-hydroxy-3-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]amino]-4-oxobutyl]carbamate (PubChem CID 59998189) has the molecular formula C67H93N11O24S2 and a molecular weight of 1500.67 g/mol. Its IUPAC name is tert-butyl N-[(3S)-3-hydroxy-4-[[(3R)-3-hydroxy-3-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]amino]-4-oxobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-3-hydroxy-4-[[(3R)-3-hydroxy-3-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]amino]-4-oxobutyl]carbamate
• PubChem CID: 59998189
• Molecular Formula: C67H93N11O24S2
• Molecular Weight: 1500.67 g/mol
• Exact Mass: 1499.58
• IUPAC Name: tert-butyl N-[(3S)-3-hydroxy-4-[[(3R)-3-hydroxy-3-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]amino]-4-oxobutyl]carbamate
• SMILES: COCCCCCCCOc1ccc(-c2nnc(-c3ccc(C(=O)N[C@H]4C[C@H](O)CNC(=O)[C@@H]5[C@@H](O)[C@H](C)CN5C(=O)[C@H]([C@H](O)CCNC(=O)[C@@H](O)CCNC(=O)OC(C)(C)C)NC(=O)[C@H]([C@H](O)Cc5ccc(O)c(OSOOO)c5)NC(=O)[C@@H]5C[C@H](O)CN5C(=O)[C@H]([C@H](C)O)NC4=O)cc3)s2)cc1
• InChI: InChI=1S/C67H93N11O24S2/c1-35-33-78-54(55(35)86)61(92)70-32-41(80)30-44(71-56(87)38-13-15-39(16-14-38)62-75-76-63(103-62)40-17-19-43(20-18-40)98-27-11-9-7-8-10-26-97-6)57(88)72-51(36(2)79)64(93)77-34-42(81)31-45(77)58(89)73-52(49(85)28-37-12-21-46(82)50(29-37)100-104-102-101-96)60(91)74-53(65(78)94)47(83)22-24-68-59(90)48(84)23-25-69-66(95)99-67(3,4)5/h12-21,29,35-36,41-42,44-45,47-49,51-55,79-86,96H,7-11,22-28,30-34H2,1-6H3,(H,68,90)(H,69,95)(H,70,92)(H,71,87)(H,72,88)(H,73,89)(H,74,91)/t35-,36+,41+,42+,44+,45+,47-,48+,49-,51+,52+,53+,54+,55+/m1/s1
• InChIKey: XBEPJABYNCZZHA-NTRWWDHKSA-N
• XLogP: -0.35
• TPSA: 507.55 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 28
• Rotatable Bonds: 29
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1500.67
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-3-hydroxy-4-[[(3R)-3-hydroxy-3-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]amino]-4-oxobutyl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-3-hydroxy-4-[[(3R)-3-hydroxy-3-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]amino]-4-oxobutyl]carbamate (CID 59998189) is tert-butyl N-[(3S)-3-hydroxy-4-[[(3R)-3-hydroxy-3-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]amino]-4-oxobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-3-hydroxy-4-[[(3R)-3-hydroxy-3-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]amino]-4-oxobutyl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-3-hydroxy-4-[[(3R)-3-hydroxy-3-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]amino]-4-oxobutyl]carbamate is COCCCCCCCOc1ccc(-c2nnc(-c3ccc(C(=O)N[C@H]4C[C@H](O)CNC(=O)[C@@H]5[C@@H](O)[C@H](C)CN5C(=O)[C@H]([C@H](O)CCNC(=O)[C@@H](O)CCNC(=O)OC(C)(C)C)NC(=O)[C@H]([C@H](O)Cc5ccc(O)c(OSOOO)c5)NC(=O)[C@@H]5C[C@H](O)CN5C(=O)[C@H]([C@H](C)O)NC4=O)cc3)s2)cc1.

What is the InChIKey of tert-butyl N-[(3S)-3-hydroxy-4-[[(3R)-3-hydroxy-3-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]amino]-4-oxobutyl]carbamate?

The InChIKey is XBEPJABYNCZZHA-NTRWWDHKSA-N. The full InChI is InChI=1S/C67H93N11O24S2/c1-35-33-78-54(55(35)86)61(92)70-32-41(80)30-44(71-56(87)38-13-15-39(16-14-38)62-75-76-63(103-62)40-17-19-43(20-18-40)98-27-11-9-7-8-10-26-97-6)57(88)72-51(36(2)79)64(93)77-34-42(81)31-45(77)58(89)73-52(49(85)28-37-12-21-46(82)50(29-37)100-104-102-101-96)60(91)74-53(65(78)94)47(83)22-24-68-59(90)48(84)23-25-69-66(95)99-67(3,4)5/h12-21,29,35-36,41-42,44-45,47-49,51-55,79-86,96H,7-11,22-28,30-34H2,1-6H3,(H,68,90)(H,69,95)(H,70,92)(H,71,87)(H,72,88)(H,73,89)(H,74,91)/t35-,36+,41+,42+,44+,45+,47-,48+,49-,51+,52+,53+,54+,55+/m1/s1.

What are the key properties of tert-butyl N-[(3S)-3-hydroxy-4-[[(3R)-3-hydroxy-3-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]amino]-4-oxobutyl]carbamate?

tert-butyl N-[(3S)-3-hydroxy-4-[[(3R)-3-hydroxy-3-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]amino]-4-oxobutyl]carbamate has a molecular weight of 1500.67 g/mol, XLogP of -0.35, 29 rotatable bonds, 16 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-3-hydroxy-4-[[(3R)-3-hydroxy-3-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 59998189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).