N-[15-but-3-en-2-yl-11,20,25-trihydroxy-21-[2-(2-hydroxyethoxy)ethylamino]-3-(1-hydroxyethyl)-6-[2-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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

C64H84N8O16 — CID 123993748

IUPACN-[15-but-3-en-2-yl-11,20,25-trihydroxy-21-[2-(2-hydroxyethoxy)ethylamino]-3-(1-hydroxyethyl)-6-[2-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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
SMILESC=CC(C)C1NC(=O)C(NC(=O)c2ccc(-c3ccc(-c4ccc(OCCCCC)cc4)cc3)cc2)CC(O)C(NCCOCCO)NC(=O)C2C(O)C(C)CN2C(=O)C(C(C)O)NC(=O)C(CC(O)c2ccc(O)cc2)NC(=O)C2CC(O)CN2C1=O
InChIInChI=1S/C64H84N8O16/c1-6-8-9-28-88-47-24-20-42(21-25-47)40-12-10-39(11-13-40)41-14-16-44(17-15-41)58(80)66-49-33-52(78)57(65-26-29-87-30-27-73)70-62(84)55-56(79)37(4)34-72(55)64(86)54(38(5)74)69-60(82)48(32-51(77)43-18-22-45(75)23-19-43)67-61(83)50-31-46(76)35-71(50)63(85)53(36(3)7-2)68-59(49)81/h7,10-25,36-38,46,48-57,65,73-79H,2,6,8-9,26-35H2,1,3-5H3,(H,66,80)(H,67,83)(H,68,81)(H,69,82)(H,70,84)
InChIKeyRLSSYPOBMBMDBT-UHFFFAOYSA-N
MW1221.42 g/mol
LogP1.15
Rot. Bonds21

About N-[15-but-3-en-2-yl-11,20,25-trihydroxy-21-[2-(2-hydroxyethoxy)ethylamino]-3-(1-hydroxyethyl)-6-[2-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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

N-[15-but-3-en-2-yl-11,20,25-trihydroxy-21-[2-(2-hydroxyethoxy)ethylamino]-3-(1-hydroxyethyl)-6-[2-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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide (PubChem CID 123993748) has the molecular formula C64H84N8O16 and a molecular weight of 1221.42 g/mol. Its IUPAC name is N-[15-but-3-en-2-yl-11,20,25-trihydroxy-21-[2-(2-hydroxyethoxy)ethylamino]-3-(1-hydroxyethyl)-6-[2-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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[15-but-3-en-2-yl-11,20,25-trihydroxy-21-[2-(2-hydroxyethoxy)ethylamino]-3-(1-hydroxyethyl)-6-[2-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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
PubChem CID123993748
Molecular FormulaC64H84N8O16
Molecular Weight1221.42 g/mol
Exact Mass1220.60
IUPAC NameN-[15-but-3-en-2-yl-11,20,25-trihydroxy-21-[2-(2-hydroxyethoxy)ethylamino]-3-(1-hydroxyethyl)-6-[2-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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
SMILESC=CC(C)C1NC(=O)C(NC(=O)c2ccc(-c3ccc(-c4ccc(OCCCCC)cc4)cc3)cc2)CC(O)C(NCCOCCO)NC(=O)C2C(O)C(C)CN2C(=O)C(C(C)O)NC(=O)C(CC(O)c2ccc(O)cc2)NC(=O)C2CC(O)CN2C1=O
InChIInChI=1S/C64H84N8O16/c1-6-8-9-28-88-47-24-20-42(21-25-47)40-12-10-39(11-13-40)41-14-16-44(17-15-41)58(80)66-49-33-52(78)57(65-26-29-87-30-27-73)70-62(84)55-56(79)37(4)34-72(55)64(86)54(38(5)74)69-60(82)48(32-51(77)43-18-22-45(75)23-19-43)67-61(83)50-31-46(76)35-71(50)63(85)53(36(3)7-2)68-59(49)81/h7,10-25,36-38,46,48-57,65,73-79H,2,6,8-9,26-35H2,1,3-5H3,(H,66,80)(H,67,83)(H,68,81)(H,69,82)(H,70,84)
InChIKeyRLSSYPOBMBMDBT-UHFFFAOYSA-N
XLogP1.15
TPSA358.22 Ų
H-Bond Donors13
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001221.42
LogP ≤ 51.15
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze N-[15-but-3-en-2-yl-11,20,25-trihydroxy-21-[2-(2-hydroxyethoxy)ethylamino]-3-(1-hydroxyethyl)-6-[2-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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide with MolForge

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Related Compounds

2-[[(11R,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]amino]ethyl-trimethylazanium
CID 154980218
N-[(11R,18S,20R,25S,26S)-21-[2-(2-aminoethoxy)ethylamino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
CID 159460764
N-[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-26-ethynyl-11,20,25-trihydroxy-3,15-bis(1-hydroxyethyl)-21-[2-(2-methoxyethoxy)ethylamino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
CID 123242653
N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-6-[(1R,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1S)-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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
CID 154701576
N-[(11R,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-21-(1,3-dihydroxypropan-2-ylamino)-11,20,25-trihydroxy-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
CID 130242167
4-(4-butoxyphenyl)-N-[(3S,6S,9S,11R,15S,18S,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-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide
CID 10328724
N-[(3S,6S,9S,11R,15S,18S,20R,21S,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-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(2-pentoxyethoxy)benzamide
CID 15965948
2-[[(11R,18S,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium
CID 130241534
N-[(11R,18S,20R,25S,26S)-21-[2-(2-aminoethoxy)ethylamino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,16,22-tetrazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
CID 157172338
N-[(3S,6S,9S,11R,15S,18S,20R,21S,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-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]benzamide
CID 15966964
[4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl] dihydrogen phosphate
CID 10011615
[4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-11,20,21,25-tetrahydroxy-15-[(1S)-1-hydroxyethyl]-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl] 4-[4-(4-pentoxyphenyl)phenyl]benzoate
CID 169445465

Frequently Asked Questions

What is the IUPAC name of N-[15-but-3-en-2-yl-11,20,25-trihydroxy-21-[2-(2-hydroxyethoxy)ethylamino]-3-(1-hydroxyethyl)-6-[2-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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?
The IUPAC name of N-[15-but-3-en-2-yl-11,20,25-trihydroxy-21-[2-(2-hydroxyethoxy)ethylamino]-3-(1-hydroxyethyl)-6-[2-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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide (CID 123993748) is N-[15-but-3-en-2-yl-11,20,25-trihydroxy-21-[2-(2-hydroxyethoxy)ethylamino]-3-(1-hydroxyethyl)-6-[2-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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide.
What is the SMILES notation for N-[15-but-3-en-2-yl-11,20,25-trihydroxy-21-[2-(2-hydroxyethoxy)ethylamino]-3-(1-hydroxyethyl)-6-[2-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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?
The canonical SMILES for N-[15-but-3-en-2-yl-11,20,25-trihydroxy-21-[2-(2-hydroxyethoxy)ethylamino]-3-(1-hydroxyethyl)-6-[2-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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide is C=CC(C)C1NC(=O)C(NC(=O)c2ccc(-c3ccc(-c4ccc(OCCCCC)cc4)cc3)cc2)CC(O)C(NCCOCCO)NC(=O)C2C(O)C(C)CN2C(=O)C(C(C)O)NC(=O)C(CC(O)c2ccc(O)cc2)NC(=O)C2CC(O)CN2C1=O.
What is the InChIKey of N-[15-but-3-en-2-yl-11,20,25-trihydroxy-21-[2-(2-hydroxyethoxy)ethylamino]-3-(1-hydroxyethyl)-6-[2-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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?
The InChIKey is RLSSYPOBMBMDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H84N8O16/c1-6-8-9-28-88-47-24-20-42(21-25-47)40-12-10-39(11-13-40)41-14-16-44(17-15-41)58(80)66-49-33-52(78)57(65-26-29-87-30-27-73)70-62(84)55-56(79)37(4)34-72(55)64(86)54(38(5)74)69-60(82)48(32-51(77)43-18-22-45(75)23-19-43)67-61(83)50-31-46(76)35-71(50)63(85)53(36(3)7-2)68-59(49)81/h7,10-25,36-38,46,48-57,65,73-79H,2,6,8-9,26-35H2,1,3-5H3,(H,66,80)(H,67,83)(H,68,81)(H,69,82)(H,70,84).
What are the key properties of N-[15-but-3-en-2-yl-11,20,25-trihydroxy-21-[2-(2-hydroxyethoxy)ethylamino]-3-(1-hydroxyethyl)-6-[2-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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?
N-[15-but-3-en-2-yl-11,20,25-trihydroxy-21-[2-(2-hydroxyethoxy)ethylamino]-3-(1-hydroxyethyl)-6-[2-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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide has a molecular weight of 1221.42 g/mol, XLogP of 1.15, 21 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[15-but-3-en-2-yl-11,20,25-trihydroxy-21-[2-(2-hydroxyethoxy)ethylamino]-3-(1-hydroxyethyl)-6-[2-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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide is sourced from PubChem (CID 123993748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).