(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-18-[(10E,13E)-2-oxononadeca-10,13-dienyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone

C53H82N6O16 — CID 158166791

About (3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-18-[(10E,13E)-2-oxononadeca-10,13-dienyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone

(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-18-[(10E,13E)-2-oxononadeca-10,13-dienyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone (PubChem CID 158166791) has the molecular formula C53H82N6O16 and a molecular weight of 1059.26 g/mol. Its IUPAC name is (3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-18-[(10E,13E)-2-oxononadeca-10,13-dienyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone.

Molecular Properties

• Compound Name: (3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-18-[(10E,13E)-2-oxononadeca-10,13-dienyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone
• PubChem CID: 158166791
• Molecular Formula: C53H82N6O16
• Molecular Weight: 1059.26 g/mol
• Exact Mass: 1058.58
• IUPAC Name: (3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-18-[(10E,13E)-2-oxononadeca-10,13-dienyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)C[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C53H82N6O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-36(63)25-34-26-39(65)49(71)57-51(73)43-44(66)30(2)28-59(43)53(75)41(32(4)61)55-50(72)42(46(68)45(67)33-21-23-35(62)24-22-33)56-48(70)38-27-37(64)29-58(38)52(74)40(31(3)60)54-47(34)69/h9-10,12-13,21-24,30-32,34,37-46,49,60-62,64-68,71H,5-8,11,14-20,25-29H2,1-4H3,(H,54,69)(H,55,72)(H,56,70)(H,57,73)/b10-9+,13-12+/t30-,31+,32+,34-,37+,38-,39+,40-,41-,42-,43-,44-,45-,46-,49+/m0/s1
• InChIKey: MCDOCHMKQQOFLK-HANCOCLESA-N
• XLogP: -0.24
• TPSA: 356.16 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.26
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-18-[(10E,13E)-2-oxononadeca-10,13-dienyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone?

The IUPAC name of (3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-18-[(10E,13E)-2-oxononadeca-10,13-dienyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone (CID 158166791) is (3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-18-[(10E,13E)-2-oxononadeca-10,13-dienyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone.

What is the SMILES notation for (3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-18-[(10E,13E)-2-oxononadeca-10,13-dienyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone?

The canonical SMILES for (3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-18-[(10E,13E)-2-oxononadeca-10,13-dienyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone is CCCCC/C=C/C/C=C/CCCCCCCC(=O)C[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O.

What is the InChIKey of (3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-18-[(10E,13E)-2-oxononadeca-10,13-dienyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone?

The InChIKey is MCDOCHMKQQOFLK-HANCOCLESA-N. The full InChI is InChI=1S/C53H82N6O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-36(63)25-34-26-39(65)49(71)57-51(73)43-44(66)30(2)28-59(43)53(75)41(32(4)61)55-50(72)42(46(68)45(67)33-21-23-35(62)24-22-33)56-48(70)38-27-37(64)29-58(38)52(74)40(31(3)60)54-47(34)69/h9-10,12-13,21-24,30-32,34,37-46,49,60-62,64-68,71H,5-8,11,14-20,25-29H2,1-4H3,(H,54,69)(H,55,72)(H,56,70)(H,57,73)/b10-9+,13-12+/t30-,31+,32+,34-,37+,38-,39+,40-,41-,42-,43-,44-,45-,46-,49+/m0/s1.

What are the key properties of (3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-18-[(10E,13E)-2-oxononadeca-10,13-dienyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone?

(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-18-[(10E,13E)-2-oxononadeca-10,13-dienyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone has a molecular weight of 1059.26 g/mol, XLogP of -0.24, 21 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-18-[(10E,13E)-2-oxononadeca-10,13-dienyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone is sourced from PubChem (CID 158166791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).