(9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-3-(4-hydroxyphenyl)propyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadeca-9,12-dienamide

C53H83N7O16 — CID 71307584

About (9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-3-(4-hydroxyphenyl)propyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadeca-9,12-dienamide

(9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-3-(4-hydroxyphenyl)propyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadeca-9,12-dienamide (PubChem CID 71307584) has the molecular formula C53H83N7O16 and a molecular weight of 1074.28 g/mol. Its IUPAC name is (9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-3-(4-hydroxyphenyl)propyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadeca-9,12-dienamide.

Molecular Properties

• Compound Name: (9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-3-(4-hydroxyphenyl)propyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadeca-9,12-dienamide
• PubChem CID: 71307584
• Molecular Formula: C53H83N7O16
• Molecular Weight: 1074.28 g/mol
• Exact Mass: 1073.59
• IUPAC Name: (9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-3-(4-hydroxyphenyl)propyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadeca-9,12-dienamide
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[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)Cc2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C53H83N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-40(67)54-36-27-39(66)49(72)58-51(74)44-45(68)30(2)28-60(44)53(76)42(32(4)62)56-50(73)43(46(69)38(65)25-33-21-23-34(63)24-22-33)57-48(71)37-26-35(64)29-59(37)52(75)41(31(3)61)55-47(36)70/h9-10,12-13,21-24,30-32,35-39,41-46,49,61-66,68-69,72H,5-8,11,14-20,25-29H2,1-4H3,(H,54,67)(H,55,70)(H,56,73)(H,57,71)(H,58,74)/b10-9-,13-12-/t30-,31+,32+,35+,36-,37-,38-,39+,41-,42-,43-,44-,45-,46+,49+/m0/s1
• InChIKey: ZVONTJDTHCOYNA-RQJGPDBVSA-N
• XLogP: -1.46
• TPSA: 368.19 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.28
LogP ≤ 5	-1.46
H-Bond Donors ≤ 5	14
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 (9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-3-(4-hydroxyphenyl)propyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadeca-9,12-dienamide?

The IUPAC name of (9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-3-(4-hydroxyphenyl)propyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadeca-9,12-dienamide (CID 71307584) is (9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-3-(4-hydroxyphenyl)propyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadeca-9,12-dienamide.

What is the SMILES notation for (9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-3-(4-hydroxyphenyl)propyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadeca-9,12-dienamide?

The canonical SMILES for (9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-3-(4-hydroxyphenyl)propyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadeca-9,12-dienamide is CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[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)Cc2ccc(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 (9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-3-(4-hydroxyphenyl)propyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadeca-9,12-dienamide?

The InChIKey is ZVONTJDTHCOYNA-RQJGPDBVSA-N. The full InChI is InChI=1S/C53H83N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-40(67)54-36-27-39(66)49(72)58-51(74)44-45(68)30(2)28-60(44)53(76)42(32(4)62)56-50(73)43(46(69)38(65)25-33-21-23-34(63)24-22-33)57-48(71)37-26-35(64)29-59(37)52(75)41(31(3)61)55-47(36)70/h9-10,12-13,21-24,30-32,35-39,41-46,49,61-66,68-69,72H,5-8,11,14-20,25-29H2,1-4H3,(H,54,67)(H,55,70)(H,56,73)(H,57,71)(H,58,74)/b10-9-,13-12-/t30-,31+,32+,35+,36-,37-,38-,39+,41-,42-,43-,44-,45-,46+,49+/m0/s1.

What are the key properties of (9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-3-(4-hydroxyphenyl)propyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadeca-9,12-dienamide?

(9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-3-(4-hydroxyphenyl)propyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadeca-9,12-dienamide has a molecular weight of 1074.28 g/mol, XLogP of -1.46, 21 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-3-(4-hydroxyphenyl)propyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadeca-9,12-dienamide is sourced from PubChem (CID 71307584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).