N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)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-[5-[4-[4-(4-methylidenecyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride

C62H84Cl2N12O15S — CID 162035104

About N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)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-[5-[4-[4-(4-methylidenecyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride

N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)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-[5-[4-[4-(4-methylidenecyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride (PubChem CID 162035104) has the molecular formula C62H84Cl2N12O15S and a molecular weight of 1340.40 g/mol. Its IUPAC name is N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)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-[5-[4-[4-(4-methylidenecyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)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-[5-[4-[4-(4-methylidenecyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride
• PubChem CID: 162035104
• Molecular Formula: C62H84Cl2N12O15S
• Molecular Weight: 1340.40 g/mol
• Exact Mass: 1338.53
• IUPAC Name: N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)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-[5-[4-[4-(4-methylidenecyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride
• SMILES: C=C1CCC(N2CCN(c3ccc(-c4nnc(-c5ccc(C(=O)N[C@H]6C[C@@H](O)CNC(=O)[C@@H]7[C@@H](O)[C@@H](C)CN7C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)Cc7ccc(O)c(OC)c7)NC(=O)[C@@H]7C[C@@H](O)CN7C(=O)[C@H]([C@@H](C)O)NC6=O)cc5)s4)cc3)CC2)CC1.Cl.Cl
• InChI: InChI=1S/C62H82N12O15S.2ClH/c1-32-5-14-39(15-6-32)71-21-23-72(24-22-71)40-16-12-38(13-17-40)60-70-69-59(90-60)37-10-8-36(9-11-37)54(82)65-43-27-41(76)29-64-58(86)52-53(81)33(2)30-74(52)62(88)51(46(79)19-20-63)68-57(85)50(47(80)25-35-7-18-45(78)48(26-35)89-4)67-56(84)44-28-42(77)31-73(44)61(87)49(34(3)75)66-55(43)83;;/h7-13,16-18,26,33-34,39,41-44,46-47,49-53,75-81H,1,5-6,14-15,19-25,27-31,63H2,2-4H3,(H,64,86)(H,65,82)(H,66,83)(H,67,84)(H,68,85);2*1H/t33-,34+,41+,42+,43-,44-,46+,47+,49-,50-,51-,52-,53-;;/m0../s1
• InChIKey: VGUOYRGLRURDCR-QPMYFZMJSA-N
• XLogP: -0.65
• TPSA: 395.24 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1340.40
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)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-[5-[4-[4-(4-methylidenecyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride?

The IUPAC name of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)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-[5-[4-[4-(4-methylidenecyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride (CID 162035104) is N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)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-[5-[4-[4-(4-methylidenecyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride.

What is the SMILES notation for N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)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-[5-[4-[4-(4-methylidenecyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride?

The canonical SMILES for N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)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-[5-[4-[4-(4-methylidenecyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride is C=C1CCC(N2CCN(c3ccc(-c4nnc(-c5ccc(C(=O)N[C@H]6C[C@@H](O)CNC(=O)[C@@H]7[C@@H](O)[C@@H](C)CN7C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)Cc7ccc(O)c(OC)c7)NC(=O)[C@@H]7C[C@@H](O)CN7C(=O)[C@H]([C@@H](C)O)NC6=O)cc5)s4)cc3)CC2)CC1.Cl.Cl.

What is the InChIKey of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)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-[5-[4-[4-(4-methylidenecyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride?

The InChIKey is VGUOYRGLRURDCR-QPMYFZMJSA-N. The full InChI is InChI=1S/C62H82N12O15S.2ClH/c1-32-5-14-39(15-6-32)71-21-23-72(24-22-71)40-16-12-38(13-17-40)60-70-69-59(90-60)37-10-8-36(9-11-37)54(82)65-43-27-41(76)29-64-58(86)52-53(81)33(2)30-74(52)62(88)51(46(79)19-20-63)68-57(85)50(47(80)25-35-7-18-45(78)48(26-35)89-4)67-56(84)44-28-42(77)31-73(44)61(87)49(34(3)75)66-55(43)83;;/h7-13,16-18,26,33-34,39,41-44,46-47,49-53,75-81H,1,5-6,14-15,19-25,27-31,63H2,2-4H3,(H,64,86)(H,65,82)(H,66,83)(H,67,84)(H,68,85);2*1H/t33-,34+,41+,42+,43-,44-,46+,47+,49-,50-,51-,52-,53-;;/m0../s1.

What are the key properties of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)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-[5-[4-[4-(4-methylidenecyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride?

N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)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-[5-[4-[4-(4-methylidenecyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride has a molecular weight of 1340.40 g/mol, XLogP of -0.65, 14 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)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-[5-[4-[4-(4-methylidenecyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride is sourced from PubChem (CID 162035104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).