2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropoxy]-8-oxooctyl]carbamoyl]benzoic acid

C46H59NO22P2 — CID 132980798

IUPAC2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropoxy]-8-oxooctyl]carbamoyl]benzoic acid
SMILESCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)COP(=O)(O)OC1[C@H](O)[C@H](O)C(OP(=O)(O)O)[C@H](O)[C@H]1O
InChIInChI=1S/C46H59NO22P2/c1-2-3-4-6-10-13-37(51)66-29(25-65-71(62,63)69-44-41(54)39(52)43(40(53)42(44)55)68-70(59,60)61)24-64-36(50)12-9-7-5-8-11-20-47-45(56)26-14-17-30(33(21-26)46(57)58)38-31-18-15-27(48)22-34(31)67-35-23-28(49)16-19-32(35)38/h14-19,21-23,29,39-44,48,52-55H,2-13,20,24-25H2,1H3,(H,47,56)(H,57,58)(H,62,63)(H2,59,60,61)/t29-,39-,40+,41-,42-,43?,44?/m1/s1
InChIKeyFPZQUXQNHRJWNP-AWCRRZQTSA-N
MW1039.91 g/mol
LogP4.29
Rot. Bonds27

About 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropoxy]-8-oxooctyl]carbamoyl]benzoic acid

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropoxy]-8-oxooctyl]carbamoyl]benzoic acid (PubChem CID 132980798) has the molecular formula C46H59NO22P2 and a molecular weight of 1039.91 g/mol. Its IUPAC name is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropoxy]-8-oxooctyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropoxy]-8-oxooctyl]carbamoyl]benzoic acid
PubChem CID132980798
Molecular FormulaC46H59NO22P2
Molecular Weight1039.91 g/mol
Exact Mass1039.30
IUPAC Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropoxy]-8-oxooctyl]carbamoyl]benzoic acid
SMILESCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)COP(=O)(O)OC1[C@H](O)[C@H](O)C(OP(=O)(O)O)[C@H](O)[C@H]1O
InChIInChI=1S/C46H59NO22P2/c1-2-3-4-6-10-13-37(51)66-29(25-65-71(62,63)69-44-41(54)39(52)43(40(53)42(44)55)68-70(59,60)61)24-64-36(50)12-9-7-5-8-11-20-47-45(56)26-14-17-30(33(21-26)46(57)58)38-31-18-15-27(48)22-34(31)67-35-23-28(49)16-19-32(35)38/h14-19,21-23,29,39-44,48,52-55H,2-13,20,24-25H2,1H3,(H,47,56)(H,57,58)(H,62,63)(H2,59,60,61)/t29-,39-,40+,41-,42-,43?,44?/m1/s1
InChIKeyFPZQUXQNHRJWNP-AWCRRZQTSA-N
XLogP4.29
TPSA372.88 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.91
LogP ≤ 54.29
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropoxy]-8-oxooctyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

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2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[(Z)-octadec-9-enoyl]amino]ethylcarbamoyl]benzoic acid
CID 122403560
[(2R)-3-[hydroxy-[(1R,2R,3S,4R,5R,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 99649229
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 131750481
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(1R,2R,4R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
CID 171125642
[(2S)-2-hexadecanoyloxy-3-[hydroxy-[(1S,2S,3S,4S,5R,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
CID 178202107
[(2R)-3-[hydroxy-[(1S,2R,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 171126455
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid
CID 4293820
[(2R)-1-[hydroxy-[(2S,3R,5S)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(11-sulfanylundecanoyloxy)propan-2-yl] hexadecanoate
CID 59521475
[(2R)-3-[[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-5-(32P)phosphonooxy-3,4-diphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 11970250
[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate
CID 52928408
[(2R)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] nonadecanoate
CID 134759673

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropoxy]-8-oxooctyl]carbamoyl]benzoic acid?
The IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropoxy]-8-oxooctyl]carbamoyl]benzoic acid (CID 132980798) is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropoxy]-8-oxooctyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropoxy]-8-oxooctyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropoxy]-8-oxooctyl]carbamoyl]benzoic acid is CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)COP(=O)(O)OC1[C@H](O)[C@H](O)C(OP(=O)(O)O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropoxy]-8-oxooctyl]carbamoyl]benzoic acid?
The InChIKey is FPZQUXQNHRJWNP-AWCRRZQTSA-N. The full InChI is InChI=1S/C46H59NO22P2/c1-2-3-4-6-10-13-37(51)66-29(25-65-71(62,63)69-44-41(54)39(52)43(40(53)42(44)55)68-70(59,60)61)24-64-36(50)12-9-7-5-8-11-20-47-45(56)26-14-17-30(33(21-26)46(57)58)38-31-18-15-27(48)22-34(31)67-35-23-28(49)16-19-32(35)38/h14-19,21-23,29,39-44,48,52-55H,2-13,20,24-25H2,1H3,(H,47,56)(H,57,58)(H,62,63)(H2,59,60,61)/t29-,39-,40+,41-,42-,43?,44?/m1/s1.
What are the key properties of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropoxy]-8-oxooctyl]carbamoyl]benzoic acid?
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropoxy]-8-oxooctyl]carbamoyl]benzoic acid has a molecular weight of 1039.91 g/mol, XLogP of 4.29, 27 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropoxy]-8-oxooctyl]carbamoyl]benzoic acid is sourced from PubChem (CID 132980798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).