N-[(11R,18S,20R,21R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-21-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-5-methylidene-2,8,14,17,23-pentaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide

C60H100N8O20 — CID 88850029

About N-[(11R,18S,20R,21R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-21-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-5-methylidene-2,8,14,17,23-pentaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide

N-[(11R,18S,20R,21R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-21-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-5-methylidene-2,8,14,17,23-pentaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide (PubChem CID 88850029) has the molecular formula C60H100N8O20 and a molecular weight of 1253.50 g/mol. Its IUPAC name is N-[(11R,18S,20R,21R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-21-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-5-methylidene-2,8,14,17,23-pentaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide.

Molecular Properties

• Compound Name: N-[(11R,18S,20R,21R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-21-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-5-methylidene-2,8,14,17,23-pentaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
• PubChem CID: 88850029
• Molecular Formula: C60H100N8O20
• Molecular Weight: 1253.50 g/mol
• Exact Mass: 1252.71
• IUPAC Name: N-[(11R,18S,20R,21R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-21-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-5-methylidene-2,8,14,17,23-pentaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
• SMILES: C=C1NC([C@H](O)CC(N)=O)C(=O)N2CC[C@H](O)C2C(=O)N[C@H](OCCOCCOCCOCCOC)[C@H](O)C[C@H](NC(=O)CCCCCCCCC(C)CC(C)CC)C(=O)NC([C@@H](C)O)C(=O)N2C[C@H](O)CC2C(=O)NC1[C@H](O)[C@@H](O)c1ccc(O)cc1
• InChI: InChI=1S/C60H100N8O20/c1-7-35(2)30-36(3)14-12-10-8-9-11-13-15-48(76)63-42-32-46(74)58(88-29-28-87-27-26-86-25-24-85-23-22-84-6)66-57(81)52-44(72)20-21-67(52)60(83)51(45(73)33-47(61)75)62-37(4)49(54(78)53(77)39-16-18-40(70)19-17-39)64-56(80)43-31-41(71)34-68(43)59(82)50(38(5)69)65-55(42)79/h16-19,35-36,38,41-46,49-54,58,62,69-74,77-78H,4,7-15,20-34H2,1-3,5-6H3,(H2,61,75)(H,63,76)(H,64,80)(H,65,79)(H,66,81)/t35?,36?,38-,41-,42+,43?,44+,45-,46-,49?,50?,51?,52?,53+,54+,58-/m1/s1
• InChIKey: GRXVWAMLCTYRGT-FKANCLSSSA-N
• XLogP: -1.63
• TPSA: 420.13 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 33
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1253.50
LogP ≤ 5	-1.63
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(11R,18S,20R,21R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-21-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-5-methylidene-2,8,14,17,23-pentaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide?

The IUPAC name of N-[(11R,18S,20R,21R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-21-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-5-methylidene-2,8,14,17,23-pentaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide (CID 88850029) is N-[(11R,18S,20R,21R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-21-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-5-methylidene-2,8,14,17,23-pentaoxo-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-[(11R,18S,20R,21R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-21-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-5-methylidene-2,8,14,17,23-pentaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide?

The canonical SMILES for N-[(11R,18S,20R,21R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-21-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-5-methylidene-2,8,14,17,23-pentaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide is C=C1NC([C@H](O)CC(N)=O)C(=O)N2CC[C@H](O)C2C(=O)N[C@H](OCCOCCOCCOCCOC)[C@H](O)C[C@H](NC(=O)CCCCCCCCC(C)CC(C)CC)C(=O)NC([C@@H](C)O)C(=O)N2C[C@H](O)CC2C(=O)NC1[C@H](O)[C@@H](O)c1ccc(O)cc1.

What is the InChIKey of N-[(11R,18S,20R,21R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-21-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-5-methylidene-2,8,14,17,23-pentaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide?

The InChIKey is GRXVWAMLCTYRGT-FKANCLSSSA-N. The full InChI is InChI=1S/C60H100N8O20/c1-7-35(2)30-36(3)14-12-10-8-9-11-13-15-48(76)63-42-32-46(74)58(88-29-28-87-27-26-86-25-24-85-23-22-84-6)66-57(81)52-44(72)20-21-67(52)60(83)51(45(73)33-47(61)75)62-37(4)49(54(78)53(77)39-16-18-40(70)19-17-39)64-56(80)43-31-41(71)34-68(43)59(82)50(38(5)69)65-55(42)79/h16-19,35-36,38,41-46,49-54,58,62,69-74,77-78H,4,7-15,20-34H2,1-3,5-6H3,(H2,61,75)(H,63,76)(H,64,80)(H,65,79)(H,66,81)/t35?,36?,38-,41-,42+,43?,44+,45-,46-,49?,50?,51?,52?,53+,54+,58-/m1/s1.

What are the key properties of N-[(11R,18S,20R,21R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-21-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-5-methylidene-2,8,14,17,23-pentaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide?

N-[(11R,18S,20R,21R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-21-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-5-methylidene-2,8,14,17,23-pentaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide has a molecular weight of 1253.50 g/mol, XLogP of -1.63, 33 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(11R,18S,20R,21R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-21-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-5-methylidene-2,8,14,17,23-pentaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide is sourced from PubChem (CID 88850029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).