(9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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]hexadeca-9,12-dienamide

C50H77N7O16 — CID 71465858

About (9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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]hexadeca-9,12-dienamide

(9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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]hexadeca-9,12-dienamide (PubChem CID 71465858) has the molecular formula C50H77N7O16 and a molecular weight of 1032.20 g/mol. Its IUPAC name is (9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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]hexadeca-9,12-dienamide.

Molecular Properties

• Compound Name: (9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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]hexadeca-9,12-dienamide
• PubChem CID: 71465858
• Molecular Formula: C50H77N7O16
• Molecular Weight: 1032.20 g/mol
• Exact Mass: 1031.54
• IUPAC Name: (9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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]hexadeca-9,12-dienamide
• SMILES: CCC/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)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C50H77N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-36(63)51-33-24-35(62)46(69)55-48(71)40-41(64)27(2)25-57(40)50(73)38(29(4)59)53-47(70)39(43(66)42(65)30-19-21-31(60)22-20-30)54-45(68)34-23-32(61)26-56(34)49(72)37(28(3)58)52-44(33)67/h7-8,10-11,19-22,27-29,32-35,37-43,46,58-62,64-66,69H,5-6,9,12-18,23-26H2,1-4H3,(H,51,63)(H,52,67)(H,53,70)(H,54,68)(H,55,71)/b8-7-,11-10-/t27-,28+,29+,32+,33-,34-,35+,37-,38-,39-,40-,41-,42+,43+,46+/m0/s1
• InChIKey: YNNMAYQFPGOGOP-YGRGESPBSA-N
• XLogP: -2.11
• TPSA: 368.19 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.20
LogP ≤ 5	-2.11
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-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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]hexadeca-9,12-dienamide?

The IUPAC name of (9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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]hexadeca-9,12-dienamide (CID 71465858) is (9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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]hexadeca-9,12-dienamide.

What is the SMILES notation for (9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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]hexadeca-9,12-dienamide?

The canonical SMILES for (9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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]hexadeca-9,12-dienamide is CCC/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)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 (9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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]hexadeca-9,12-dienamide?

The InChIKey is YNNMAYQFPGOGOP-YGRGESPBSA-N. The full InChI is InChI=1S/C50H77N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-36(63)51-33-24-35(62)46(69)55-48(71)40-41(64)27(2)25-57(40)50(73)38(29(4)59)53-47(70)39(43(66)42(65)30-19-21-31(60)22-20-30)54-45(68)34-23-32(61)26-56(34)49(72)37(28(3)58)52-44(33)67/h7-8,10-11,19-22,27-29,32-35,37-43,46,58-62,64-66,69H,5-6,9,12-18,23-26H2,1-4H3,(H,51,63)(H,52,67)(H,53,70)(H,54,68)(H,55,71)/b8-7-,11-10-/t27-,28+,29+,32+,33-,34-,35+,37-,38-,39-,40-,41-,42+,43+,46+/m0/s1.

What are the key properties of (9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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]hexadeca-9,12-dienamide?

(9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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]hexadeca-9,12-dienamide has a molecular weight of 1032.20 g/mol, XLogP of -2.11, 18 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-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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]hexadeca-9,12-dienamide is sourced from PubChem (CID 71465858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).