(9Z,12Z)-N-[(3S,6S,9S,11R,15S,24S,25S,26S)-11,25-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)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]octadeca-9,12-dienamide

C52H81N7O13 — CID 10396230

About (9Z,12Z)-N-[(3S,6S,9S,11R,15S,24S,25S,26S)-11,25-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)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]octadeca-9,12-dienamide

(9Z,12Z)-N-[(3S,6S,9S,11R,15S,24S,25S,26S)-11,25-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)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]octadeca-9,12-dienamide (PubChem CID 10396230) has the molecular formula C52H81N7O13 and a molecular weight of 1012.26 g/mol. Its IUPAC name is (9Z,12Z)-N-[(3S,6S,9S,11R,15S,24S,25S,26S)-11,25-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)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]octadeca-9,12-dienamide.

Molecular Properties

• Compound Name: (9Z,12Z)-N-[(3S,6S,9S,11R,15S,24S,25S,26S)-11,25-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)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]octadeca-9,12-dienamide
• PubChem CID: 10396230
• Molecular Formula: C52H81N7O13
• Molecular Weight: 1012.26 g/mol
• Exact Mass: 1011.59
• IUPAC Name: (9Z,12Z)-N-[(3S,6S,9S,11R,15S,24S,25S,26S)-11,25-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)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]octadeca-9,12-dienamide
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)NC1CCCNC(=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)Cc2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C52H81N7O13/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-41(65)54-38-21-20-27-53-50(70)45-46(66)32(2)30-59(45)52(72)43(34(4)61)56-49(69)44(40(64)28-35-23-25-36(62)26-24-35)57-48(68)39-29-37(63)31-58(39)51(71)42(33(3)60)55-47(38)67/h9-10,12-13,23-26,32-34,37-40,42-46,60-64,66H,5-8,11,14-22,27-31H2,1-4H3,(H,53,70)(H,54,65)(H,55,67)(H,56,69)(H,57,68)/b10-9-,13-12-/t32-,33+,34+,37+,38?,39-,40+,42-,43-,44-,45-,46-/m0/s1
• InChIKey: AWKGNDBMYLFLDS-VUGFEHQCSA-N
• XLogP: 0.89
• TPSA: 307.50 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.26
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

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,24S,25S,26S)-11,25-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)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]octadeca-9,12-dienamide?

The IUPAC name of (9Z,12Z)-N-[(3S,6S,9S,11R,15S,24S,25S,26S)-11,25-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)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]octadeca-9,12-dienamide (CID 10396230) is (9Z,12Z)-N-[(3S,6S,9S,11R,15S,24S,25S,26S)-11,25-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)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]octadeca-9,12-dienamide.

What is the SMILES notation for (9Z,12Z)-N-[(3S,6S,9S,11R,15S,24S,25S,26S)-11,25-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)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]octadeca-9,12-dienamide?

The canonical SMILES for (9Z,12Z)-N-[(3S,6S,9S,11R,15S,24S,25S,26S)-11,25-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)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]octadeca-9,12-dienamide is CCCCC/C=C\C/C=C\CCCCCCCC(=O)NC1CCCNC(=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)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,24S,25S,26S)-11,25-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)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]octadeca-9,12-dienamide?

The InChIKey is AWKGNDBMYLFLDS-VUGFEHQCSA-N. The full InChI is InChI=1S/C52H81N7O13/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-41(65)54-38-21-20-27-53-50(70)45-46(66)32(2)30-59(45)52(72)43(34(4)61)56-49(69)44(40(64)28-35-23-25-36(62)26-24-35)57-48(68)39-29-37(63)31-58(39)51(71)42(33(3)60)55-47(38)67/h9-10,12-13,23-26,32-34,37-40,42-46,60-64,66H,5-8,11,14-22,27-31H2,1-4H3,(H,53,70)(H,54,65)(H,55,67)(H,56,69)(H,57,68)/b10-9-,13-12-/t32-,33+,34+,37+,38?,39-,40+,42-,43-,44-,45-,46-/m0/s1.

What are the key properties of (9Z,12Z)-N-[(3S,6S,9S,11R,15S,24S,25S,26S)-11,25-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)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]octadeca-9,12-dienamide?

(9Z,12Z)-N-[(3S,6S,9S,11R,15S,24S,25S,26S)-11,25-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)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]octadeca-9,12-dienamide has a molecular weight of 1012.26 g/mol, XLogP of 0.89, 20 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (9Z,12Z)-N-[(3S,6S,9S,11R,15S,24S,25S,26S)-11,25-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)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]octadeca-9,12-dienamide is sourced from PubChem (CID 10396230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).