prop-2-enyl N-(1,3-dihydroxypropan-2-yl)-N-[(3R)-3-hydroxy-3-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-18-[[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamate

C68H94N12O22S2 — CID 59064945

About prop-2-enyl N-(1,3-dihydroxypropan-2-yl)-N-[(3R)-3-hydroxy-3-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-18-[[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamate

prop-2-enyl N-(1,3-dihydroxypropan-2-yl)-N-[(3R)-3-hydroxy-3-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-18-[[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamate (PubChem CID 59064945) has the molecular formula C68H94N12O22S2 and a molecular weight of 1495.70 g/mol. Its IUPAC name is prop-2-enyl N-(1,3-dihydroxypropan-2-yl)-N-[(3R)-3-hydroxy-3-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-18-[[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-(1,3-dihydroxypropan-2-yl)-N-[(3R)-3-hydroxy-3-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-18-[[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamate
• PubChem CID: 59064945
• Molecular Formula: C68H94N12O22S2
• Molecular Weight: 1495.70 g/mol
• Exact Mass: 1494.60
• IUPAC Name: prop-2-enyl N-(1,3-dihydroxypropan-2-yl)-N-[(3R)-3-hydroxy-3-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-18-[[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamate
• SMILES: C=CCOC(=O)N(CC[C@@H](O)[C@@H]1NC(=O)[C@H]([C@H](O)Cc2ccc(O)c(OS(O)(O)O)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)C(NC(=O)c2ccc(-c3nnc(-c4ccc(N5CCN(C6CCC(C)CC6)CC5)cc4)s3)cc2)C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C1=O)C(CO)CO
• InChI: InChI=1S/C68H94N12O22S2/c1-5-26-101-68(97)78(45(34-81)35-82)21-20-51(87)56-67(96)80-32-37(3)58(89)57(80)63(94)69-31-46(84)29-48(70-59(90)40-9-11-41(12-10-40)64-74-75-65(103-64)42-13-17-44(18-14-42)77-24-22-76(23-25-77)43-15-6-36(2)7-16-43)60(91)71-54(38(4)83)66(95)79-33-47(85)30-49(79)61(92)72-55(62(93)73-56)52(88)27-39-8-19-50(86)53(28-39)102-104(98,99)100/h5,8-14,17-19,28,36-38,43,45-49,51-52,54-58,81-89,98-100H,1,6-7,15-16,20-27,29-35H2,2-4H3,(H,69,94)(H,70,90)(H,71,91)(H,72,92)(H,73,93)/t36?,37-,38+,43?,46+,47+,48?,49-,51+,52+,54-,55-,56-,57-,58-/m0/s1
• InChIKey: CQHIWBSEGZZVCW-LDTKAVHHSA-N
• XLogP: -0.89
• TPSA: 499.91 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1495.70
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-(1,3-dihydroxypropan-2-yl)-N-[(3R)-3-hydroxy-3-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-18-[[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamate?

The IUPAC name of prop-2-enyl N-(1,3-dihydroxypropan-2-yl)-N-[(3R)-3-hydroxy-3-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-18-[[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamate (CID 59064945) is prop-2-enyl N-(1,3-dihydroxypropan-2-yl)-N-[(3R)-3-hydroxy-3-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-18-[[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamate.

What is the SMILES notation for prop-2-enyl N-(1,3-dihydroxypropan-2-yl)-N-[(3R)-3-hydroxy-3-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-18-[[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamate?

The canonical SMILES for prop-2-enyl N-(1,3-dihydroxypropan-2-yl)-N-[(3R)-3-hydroxy-3-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-18-[[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamate is C=CCOC(=O)N(CC[C@@H](O)[C@@H]1NC(=O)[C@H]([C@H](O)Cc2ccc(O)c(OS(O)(O)O)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)C(NC(=O)c2ccc(-c3nnc(-c4ccc(N5CCN(C6CCC(C)CC6)CC5)cc4)s3)cc2)C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C1=O)C(CO)CO.

What is the InChIKey of prop-2-enyl N-(1,3-dihydroxypropan-2-yl)-N-[(3R)-3-hydroxy-3-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-18-[[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamate?

The InChIKey is CQHIWBSEGZZVCW-LDTKAVHHSA-N. The full InChI is InChI=1S/C68H94N12O22S2/c1-5-26-101-68(97)78(45(34-81)35-82)21-20-51(87)56-67(96)80-32-37(3)58(89)57(80)63(94)69-31-46(84)29-48(70-59(90)40-9-11-41(12-10-40)64-74-75-65(103-64)42-13-17-44(18-14-42)77-24-22-76(23-25-77)43-15-6-36(2)7-16-43)60(91)71-54(38(4)83)66(95)79-33-47(85)30-49(79)61(92)72-55(62(93)73-56)52(88)27-39-8-19-50(86)53(28-39)102-104(98,99)100/h5,8-14,17-19,28,36-38,43,45-49,51-52,54-58,81-89,98-100H,1,6-7,15-16,20-27,29-35H2,2-4H3,(H,69,94)(H,70,90)(H,71,91)(H,72,92)(H,73,93)/t36?,37-,38+,43?,46+,47+,48?,49-,51+,52+,54-,55-,56-,57-,58-/m0/s1.

What are the key properties of prop-2-enyl N-(1,3-dihydroxypropan-2-yl)-N-[(3R)-3-hydroxy-3-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-18-[[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamate?

prop-2-enyl N-(1,3-dihydroxypropan-2-yl)-N-[(3R)-3-hydroxy-3-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-18-[[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamate has a molecular weight of 1495.70 g/mol, XLogP of -0.89, 21 rotatable bonds, 17 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-(1,3-dihydroxypropan-2-yl)-N-[(3R)-3-hydroxy-3-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-18-[[4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamate is sourced from PubChem (CID 59064945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).