sodium 9H-fluoren-9-ylmethyl N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-(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]carbamate

C50H61N8NaO22S — CID 20655487

IUPACsodium 9H-fluoren-9-ylmethyl N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-(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]carbamate
SMILESCC(O)C1NC(=O)C(NC(=O)OCC2c3ccccc3-c3ccccc32)CC(O)C(O)NC(=O)C2C(O)C(C)CN2C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c2ccc(O)c(OSOO[O-])c2)NC(=O)C2CC(O)CN2C1=O.[Na+]
InChIInChI=1S/C50H62N8O22S.Na/c1-20-17-58-39(40(20)65)47(72)56-45(70)33(63)15-29(52-50(75)77-19-28-26-9-5-3-7-24(26)25-8-4-6-10-27(25)28)43(68)53-36(21(2)59)48(73)57-18-23(60)14-30(57)44(69)55-38(46(71)54-37(49(58)74)32(62)16-35(51)64)42(67)41(66)22-11-12-31(61)34(13-22)78-81-80-79-76;/h3-13,20-21,23,28-30,32-33,36-42,45,59-63,65-67,70,76H,14-19H2,1-2H3,(H2,51,64)(H,52,75)(H,53,68)(H,54,71)(H,55,69)(H,56,72);/q;+1/p-1
InChIKeyDQQKKBFKIUXUJE-UHFFFAOYSA-M
MW1181.13 g/mol
LogP-8.70
Rot. Bonds14

About sodium 9H-fluoren-9-ylmethyl N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-(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]carbamate

sodium 9H-fluoren-9-ylmethyl N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-(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]carbamate (PubChem CID 20655487) has the molecular formula C50H61N8NaO22S and a molecular weight of 1181.13 g/mol. Its IUPAC name is sodium 9H-fluoren-9-ylmethyl N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-(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]carbamate.

Molecular Properties

Compound Namesodium 9H-fluoren-9-ylmethyl N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-(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]carbamate
PubChem CID20655487
Molecular FormulaC50H61N8NaO22S
Molecular Weight1181.13 g/mol
Exact Mass1180.35
IUPAC Namesodium 9H-fluoren-9-ylmethyl N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-(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]carbamate
SMILESCC(O)C1NC(=O)C(NC(=O)OCC2c3ccccc3-c3ccccc32)CC(O)C(O)NC(=O)C2C(O)C(C)CN2C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c2ccc(O)c(OSOO[O-])c2)NC(=O)C2CC(O)CN2C1=O.[Na+]
InChIInChI=1S/C50H62N8O22S.Na/c1-20-17-58-39(40(20)65)47(72)56-45(70)33(63)15-29(52-50(75)77-19-28-26-9-5-3-7-24(26)25-8-4-6-10-27(25)28)43(68)53-36(21(2)59)48(73)57-18-23(60)14-30(57)44(69)55-38(46(71)54-37(49(58)74)32(62)16-35(51)64)42(67)41(66)22-11-12-31(61)34(13-22)78-81-80-79-76;/h3-13,20-21,23,28-30,32-33,36-42,45,59-63,65-67,70,76H,14-19H2,1-2H3,(H2,51,64)(H,52,75)(H,53,68)(H,54,71)(H,55,69)(H,56,72);/q;+1/p-1
InChIKeyDQQKKBFKIUXUJE-UHFFFAOYSA-M
XLogP-8.70
TPSA471.26 Ų
H-Bond Donors15
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001181.13
LogP ≤ 5-8.70
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze sodium 9H-fluoren-9-ylmethyl N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-(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]carbamate with MolForge

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Related Compounds

[5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,20R,21R,24S,25S,26S)-18-amino-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(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-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate
CID 58841436
[5-[2-[(3S,6S,9S,11R,15S,18S,24S,25S)-3-(3-amino-1-hydroxy-3-oxopropyl)-18-(10,12-dimethyltetradecanoylamino)-11,20,21,25-tetrahydroxy-15-[(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-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate
CID 102177329
sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(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-[6-(4-butoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]benzamide
CID 20655606
sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(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]-5-[5-[4-(4-pentoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]thiophene-2-carboxamide
CID 20655577
sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(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-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylbenzamide
CID 20655285
[5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-18-[(6-octoxynaphthalene-2-carbonyl)amino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate
CID 25110697
sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(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-[5-[4-[4-(4-chlorophenyl)-4-methoxypiperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 20655437
N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(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-[5-(4-hexoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 20655564
(10R,12R)-N-[(3S,6R,9S,11S,15R,18S,20R,21S,24R,25R,26R)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(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]-10,12-dimethyltetradecanamide
CID 162978471
sodium [5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate
CID 23700939
N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(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-[5-(1-decylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 20655522
9H-fluoren-9-ylmethyl N-[2-[5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-18-amino-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(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-6-yl]-2-hydroxyethyl]-2-hydroxyphenoxy]ethyl]carbamate
CID 59524822

Frequently Asked Questions

What is the IUPAC name of sodium 9H-fluoren-9-ylmethyl N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-(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]carbamate?
The IUPAC name of sodium 9H-fluoren-9-ylmethyl N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-(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]carbamate (CID 20655487) is sodium 9H-fluoren-9-ylmethyl N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-(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]carbamate.
What is the SMILES notation for sodium 9H-fluoren-9-ylmethyl N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-(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]carbamate?
The canonical SMILES for sodium 9H-fluoren-9-ylmethyl N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-(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]carbamate is CC(O)C1NC(=O)C(NC(=O)OCC2c3ccccc3-c3ccccc32)CC(O)C(O)NC(=O)C2C(O)C(C)CN2C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c2ccc(O)c(OSOO[O-])c2)NC(=O)C2CC(O)CN2C1=O.[Na+].
What is the InChIKey of sodium 9H-fluoren-9-ylmethyl N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-(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]carbamate?
The InChIKey is DQQKKBFKIUXUJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C50H62N8O22S.Na/c1-20-17-58-39(40(20)65)47(72)56-45(70)33(63)15-29(52-50(75)77-19-28-26-9-5-3-7-24(26)25-8-4-6-10-27(25)28)43(68)53-36(21(2)59)48(73)57-18-23(60)14-30(57)44(69)55-38(46(71)54-37(49(58)74)32(62)16-35(51)64)42(67)41(66)22-11-12-31(61)34(13-22)78-81-80-79-76;/h3-13,20-21,23,28-30,32-33,36-42,45,59-63,65-67,70,76H,14-19H2,1-2H3,(H2,51,64)(H,52,75)(H,53,68)(H,54,71)(H,55,69)(H,56,72);/q;+1/p-1.
What are the key properties of sodium 9H-fluoren-9-ylmethyl N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-(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]carbamate?
sodium 9H-fluoren-9-ylmethyl N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-(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]carbamate has a molecular weight of 1181.13 g/mol, XLogP of -8.70, 14 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 9H-fluoren-9-ylmethyl N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-(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]carbamate is sourced from PubChem (CID 20655487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).