N-[(3S,6S,9S,11R,15S,18S,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,21,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide

C50H80N8O16 — CID 101122291

IUPACN-[(3S,6S,9S,11R,15S,18S,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,21,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
SMILESCCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1CC[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(N)=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
InChIInChI=1S/C50H80N8O16/c1-5-26(2)22-27(3)12-10-8-6-7-9-11-13-37(65)52-32-18-19-38(66)53-48(72)42-34(62)20-21-57(42)50(74)40(35(63)24-36(51)64)55-47(71)41(44(68)43(67)29-14-16-30(60)17-15-29)56-46(70)33-23-31(61)25-58(33)49(73)39(28(4)59)54-45(32)69/h14-17,26-28,31-35,38-44,59-63,66-68H,5-13,18-25H2,1-4H3,(H2,51,64)(H,52,65)(H,53,72)(H,54,69)(H,55,71)(H,56,70)/t26?,27?,28-,31-,32+,33+,34+,35-,38-,39+,40+,41+,42+,43+,44+/m1/s1
InChIKeyKDSHUUGIKMCARA-QORUPUDLSA-N
MW1049.23 g/mol
LogP-2.31
Rot. Bonds20

About N-[(3S,6S,9S,11R,15S,18S,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,21,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide

N-[(3S,6S,9S,11R,15S,18S,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,21,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide (PubChem CID 101122291) has the molecular formula C50H80N8O16 and a molecular weight of 1049.23 g/mol. Its IUPAC name is N-[(3S,6S,9S,11R,15S,18S,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,21,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide.

Molecular Properties

Compound NameN-[(3S,6S,9S,11R,15S,18S,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,21,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
PubChem CID101122291
Molecular FormulaC50H80N8O16
Molecular Weight1049.23 g/mol
Exact Mass1048.57
IUPAC NameN-[(3S,6S,9S,11R,15S,18S,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,21,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
SMILESCCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1CC[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(N)=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
InChIInChI=1S/C50H80N8O16/c1-5-26(2)22-27(3)12-10-8-6-7-9-11-13-37(65)52-32-18-19-38(66)53-48(72)42-34(62)20-21-57(42)50(74)40(35(63)24-36(51)64)55-47(71)41(44(68)43(67)29-14-16-30(60)17-15-29)56-46(70)33-23-31(61)25-58(33)49(73)39(28(4)59)54-45(32)69/h14-17,26-28,31-35,38-44,59-63,66-68H,5-13,18-25H2,1-4H3,(H2,51,64)(H,52,65)(H,53,72)(H,54,69)(H,55,71)(H,56,70)/t26?,27?,28-,31-,32+,33+,34+,35-,38-,39+,40+,41+,42+,43+,44+/m1/s1
InChIKeyKDSHUUGIKMCARA-QORUPUDLSA-N
XLogP-2.31
TPSA391.05 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.23
LogP ≤ 5-2.31
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[(3S,6S,9S,11R,15S,18S,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,21,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,9S,11R,15S,18S,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,21,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide?
The IUPAC name of N-[(3S,6S,9S,11R,15S,18S,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,21,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide (CID 101122291) is N-[(3S,6S,9S,11R,15S,18S,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,21,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide.
What is the SMILES notation for N-[(3S,6S,9S,11R,15S,18S,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,21,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide?
The canonical SMILES for N-[(3S,6S,9S,11R,15S,18S,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,21,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide is CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1CC[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(N)=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 N-[(3S,6S,9S,11R,15S,18S,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,21,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide?
The InChIKey is KDSHUUGIKMCARA-QORUPUDLSA-N. The full InChI is InChI=1S/C50H80N8O16/c1-5-26(2)22-27(3)12-10-8-6-7-9-11-13-37(65)52-32-18-19-38(66)53-48(72)42-34(62)20-21-57(42)50(74)40(35(63)24-36(51)64)55-47(71)41(44(68)43(67)29-14-16-30(60)17-15-29)56-46(70)33-23-31(61)25-58(33)49(73)39(28(4)59)54-45(32)69/h14-17,26-28,31-35,38-44,59-63,66-68H,5-13,18-25H2,1-4H3,(H2,51,64)(H,52,65)(H,53,72)(H,54,69)(H,55,71)(H,56,70)/t26?,27?,28-,31-,32+,33+,34+,35-,38-,39+,40+,41+,42+,43+,44+/m1/s1.
What are the key properties of N-[(3S,6S,9S,11R,15S,18S,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,21,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide?
N-[(3S,6S,9S,11R,15S,18S,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,21,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide has a molecular weight of 1049.23 g/mol, XLogP of -2.31, 20 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6S,9S,11R,15S,18S,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,21,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide is sourced from PubChem (CID 101122291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).