[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[[4-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate

C44H53BrN3O13P — CID 174281289

IUPAC[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[[4-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate
SMILESC[C@H](NC(=O)CBr)C(=O)N[C@@H](C)C(=O)Nc1ccc(Cc2cccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)COP(=O)(O)O)O3)c2)cc1CO
InChIInChI=1S/C44H53BrN3O13P/c1-23(46-37(53)20-45)39(54)47-24(2)40(55)48-33-11-8-26(16-28(33)21-49)14-25-6-5-7-27(15-25)41-60-36-18-32-31-10-9-29-17-30(50)12-13-42(29,3)38(31)34(51)19-43(32,4)44(36,61-41)35(52)22-59-62(56,57)58/h5-8,11-13,15-17,23-24,31-32,34,36,38,41,49,51H,9-10,14,18-22H2,1-4H3,(H,46,53)(H,47,54)(H,48,55)(H2,56,57,58)/t23-,24-,31-,32-,34-,36+,38+,41+,42-,43-,44+/m0/s1
InChIKeyWTRYBUHHFFMBPJ-SRAULFLOSA-N
MW942.79 g/mol
LogP3.83
Rot. Bonds14

About [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[[4-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate

[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[[4-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate (PubChem CID 174281289) has the molecular formula C44H53BrN3O13P and a molecular weight of 942.79 g/mol. Its IUPAC name is [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[[4-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[[4-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate
PubChem CID174281289
Molecular FormulaC44H53BrN3O13P
Molecular Weight942.79 g/mol
Exact Mass941.25
IUPAC Name[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[[4-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate
SMILESC[C@H](NC(=O)CBr)C(=O)N[C@@H](C)C(=O)Nc1ccc(Cc2cccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)COP(=O)(O)O)O3)c2)cc1CO
InChIInChI=1S/C44H53BrN3O13P/c1-23(46-37(53)20-45)39(54)47-24(2)40(55)48-33-11-8-26(16-28(33)21-49)14-25-6-5-7-27(15-25)41-60-36-18-32-31-10-9-29-17-30(50)12-13-42(29,3)38(31)34(51)19-43(32,4)44(36,61-41)35(52)22-59-62(56,57)58/h5-8,11-13,15-17,23-24,31-32,34,36,38,41,49,51H,9-10,14,18-22H2,1-4H3,(H,46,53)(H,47,54)(H,48,55)(H2,56,57,58)/t23-,24-,31-,32-,34-,36+,38+,41+,42-,43-,44+/m0/s1
InChIKeyWTRYBUHHFFMBPJ-SRAULFLOSA-N
XLogP3.83
TPSA247.12 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.79
LogP ≤ 53.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[[4-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate with MolForge

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Related Compounds

[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[[4-amino-3-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate
CID 174276688
(4R)-7-bromo-4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-6-oxoheptanoic acid
CID 167700571
[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-methylidene-6-[4-[[3-(propan-2-ylamino)phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate
CID 159646885
[2-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[3-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium
CID 176584219
(2S)-N-[(2S)-1-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]propanamide
CID 163751629
(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[2-hydroxy-5-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-1-oxopropan-2-yl]propanamide
CID 134491635
[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenoxy]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate
CID 167698427
[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[5-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate
CID 174276517
(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2R)-1-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-1-oxopropan-2-yl]propanamide
CID 167594671
4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 167589008
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[[4-amino-3-(1-hydroxycyclopropyl)phenyl]methyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 174273254
2-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoacetic acid
CID 174276157

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[[4-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate?
The IUPAC name of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[[4-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate (CID 174281289) is [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[[4-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate.
What is the SMILES notation for [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[[4-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate?
The canonical SMILES for [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[[4-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate is C[C@H](NC(=O)CBr)C(=O)N[C@@H](C)C(=O)Nc1ccc(Cc2cccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)COP(=O)(O)O)O3)c2)cc1CO.
What is the InChIKey of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[[4-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate?
The InChIKey is WTRYBUHHFFMBPJ-SRAULFLOSA-N. The full InChI is InChI=1S/C44H53BrN3O13P/c1-23(46-37(53)20-45)39(54)47-24(2)40(55)48-33-11-8-26(16-28(33)21-49)14-25-6-5-7-27(15-25)41-60-36-18-32-31-10-9-29-17-30(50)12-13-42(29,3)38(31)34(51)19-43(32,4)44(36,61-41)35(52)22-59-62(56,57)58/h5-8,11-13,15-17,23-24,31-32,34,36,38,41,49,51H,9-10,14,18-22H2,1-4H3,(H,46,53)(H,47,54)(H,48,55)(H2,56,57,58)/t23-,24-,31-,32-,34-,36+,38+,41+,42-,43-,44+/m0/s1.
What are the key properties of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[[4-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate?
[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[[4-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate has a molecular weight of 942.79 g/mol, XLogP of 3.83, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[[4-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate is sourced from PubChem (CID 174281289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).