N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]benzamide

C63H92N10O20S — CID 59064903

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

N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 59064903) has the molecular formula C63H92N10O20S and a molecular weight of 1341.55 g/mol. Its IUPAC name is N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]benzamide
• PubChem CID: 59064903
• Molecular Formula: C63H92N10O20S
• Molecular Weight: 1341.55 g/mol
• Exact Mass: 1340.62
• IUPAC Name: N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]benzamide
• SMILES: C[C@@H](O)[C@@H]1NC(=O)C(NC(=O)c2ccc(-c3ccc(N4CCN(C5CCC(C)(C)CC5)CC4)cc3)cc2)C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CCNC(CO)CO)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
• InChI: InChI=1S/C63H92N10O20S/c1-34-30-73-54(55(34)82)60(87)65-29-43(77)27-45(66-56(83)39-8-6-37(7-9-39)38-10-12-41(13-11-38)70-21-23-71(24-22-70)42-15-18-63(3,4)19-16-42)57(84)67-51(35(2)76)61(88)72-31-44(78)28-46(72)58(85)68-52(49(81)25-36-5-14-47(79)50(26-36)93-94(90,91)92)59(86)69-53(62(73)89)48(80)17-20-64-40(32-74)33-75/h5-14,26,34-35,40,42-46,48-49,51-55,64,74-82,90-92H,15-25,27-33H2,1-4H3,(H,65,87)(H,66,83)(H,67,84)(H,68,85)(H,69,86)/t34-,35+,43+,44+,45?,46-,48+,49+,51-,52-,53-,54-,55-/m0/s1
• InChIKey: RXCRMXRVFUZMES-UJUGHPRGSA-N
• XLogP: -2.05
• TPSA: 456.62 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1341.55
LogP ≤ 5	-2.05
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

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

The IUPAC name of N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]benzamide (CID 59064903) is N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]benzamide.

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

The canonical SMILES for N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]benzamide is C[C@@H](O)[C@@H]1NC(=O)C(NC(=O)c2ccc(-c3ccc(N4CCN(C5CCC(C)(C)CC5)CC4)cc3)cc2)C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CCNC(CO)CO)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 N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]benzamide?

The InChIKey is RXCRMXRVFUZMES-UJUGHPRGSA-N. The full InChI is InChI=1S/C63H92N10O20S/c1-34-30-73-54(55(34)82)60(87)65-29-43(77)27-45(66-56(83)39-8-6-37(7-9-39)38-10-12-41(13-11-38)70-21-23-71(24-22-70)42-15-18-63(3,4)19-16-42)57(84)67-51(35(2)76)61(88)72-31-44(78)28-46(72)58(85)68-52(49(81)25-36-5-14-47(79)50(26-36)93-94(90,91)92)59(86)69-53(62(73)89)48(80)17-20-64-40(32-74)33-75/h5-14,26,34-35,40,42-46,48-49,51-55,64,74-82,90-92H,15-25,27-33H2,1-4H3,(H,65,87)(H,66,83)(H,67,84)(H,68,85)(H,69,86)/t34-,35+,43+,44+,45?,46-,48+,49+,51-,52-,53-,54-,55-/m0/s1.

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

N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 1341.55 g/mol, XLogP of -2.05, 18 rotatable bonds, 18 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 59064903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).