sodium [(3S,4R,5S)-5-hydroxy-6-[2-hydroxy-3-[[5-[[2-hydroxy-7-[(3R,4S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-4-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-8-methyl-4-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate

C55H59N5NaO20+ — CID 3052783

IUPACsodium [(3S,4R,5S)-5-hydroxy-6-[2-hydroxy-3-[[5-[[2-hydroxy-7-[(3R,4S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-4-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-8-methyl-4-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
SMILESCO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)C(Oc2ccc3c(=O)c(NC(=O)c4[nH]cc(C(=O)Nc5c(O)oc6c(C)c(OC7OC(C)(C)[C@@H](OC)[C@H](OC(=O)c8ccc(C)[nH]8)[C@@H]7O)ccc6c5=O)c4C)c(O)oc3c2C)OC1(C)C.[Na+]
InChIInChI=1S/C55H59N5O20.Na/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30;/h12-20,38-39,42-45,52-53,56-58,63-64,69-70H,1-11H3,(H,59,65)(H,60,66);/q;+1/t38-,39+,42+,43-,44-,45+,52?,53?;/m0./s1
InChIKeyQNSUOZAWMMHJTC-JZBWSPCASA-N
MW1133.08 g/mol
LogP2.58
Rot. Bonds14

About sodium [(3S,4R,5S)-5-hydroxy-6-[2-hydroxy-3-[[5-[[2-hydroxy-7-[(3R,4S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-4-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-8-methyl-4-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate

sodium [(3S,4R,5S)-5-hydroxy-6-[2-hydroxy-3-[[5-[[2-hydroxy-7-[(3R,4S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-4-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-8-methyl-4-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate (PubChem CID 3052783) has the molecular formula C55H59N5NaO20+ and a molecular weight of 1133.08 g/mol. Its IUPAC name is sodium [(3S,4R,5S)-5-hydroxy-6-[2-hydroxy-3-[[5-[[2-hydroxy-7-[(3R,4S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-4-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-8-methyl-4-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namesodium [(3S,4R,5S)-5-hydroxy-6-[2-hydroxy-3-[[5-[[2-hydroxy-7-[(3R,4S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-4-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-8-methyl-4-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
PubChem CID3052783
Molecular FormulaC55H59N5NaO20+
Molecular Weight1133.08 g/mol
Exact Mass1132.36
IUPAC Namesodium [(3S,4R,5S)-5-hydroxy-6-[2-hydroxy-3-[[5-[[2-hydroxy-7-[(3R,4S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-4-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-8-methyl-4-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
SMILESCO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)C(Oc2ccc3c(=O)c(NC(=O)c4[nH]cc(C(=O)Nc5c(O)oc6c(C)c(OC7OC(C)(C)[C@@H](OC)[C@H](OC(=O)c8ccc(C)[nH]8)[C@@H]7O)ccc6c5=O)c4C)c(O)oc3c2C)OC1(C)C.[Na+]
InChIInChI=1S/C55H59N5O20.Na/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30;/h12-20,38-39,42-45,52-53,56-58,63-64,69-70H,1-11H3,(H,59,65)(H,60,66);/q;+1/t38-,39+,42+,43-,44-,45+,52?,53?;/m0./s1
InChIKeyQNSUOZAWMMHJTC-JZBWSPCASA-N
XLogP2.58
TPSA354.89 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.08
LogP ≤ 52.58
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Analyze sodium [(3S,4R,5S)-5-hydroxy-6-[2-hydroxy-3-[[5-[[2-hydroxy-7-[(3R,4S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-4-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-8-methyl-4-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Coumermycin A1
CID 54675768
[(3R,4S,5R,6S)-5-hydroxy-6-[4-hydroxy-3-[[5-[[4-hydroxy-7-[(2S,3R,4S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
CID 54707451
Sugordomycin D-la
CID 54678496
[(3S,4R,5S,6S)-5-hydroxy-6-[4-hydroxy-3-[[5-[[4-hydroxy-7-[(2S,3S,4R,5S)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
CID 54697785
Coumermycin Sodium
CID 76968266
[(3R,4S,5R)-5-hydroxy-6-[4-hydroxy-3-[[5-[[4-hydroxy-7-[(3R,4S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxy-tetrahydropyran-2-yl]oxy-8-methyl-2-oxo-chromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-8-methyl-2-oxo-chromen-7-yl]oxy-3-methoxy-2,2-dimethyl-tetrahydropyran-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
CID 54687767
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate
CID 139494520
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-3-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
CID 172444898
[(3R,4S,5R,6R)-6-[3-[(2-ethenylpyridine-4-carbonyl)amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
CID 172449268
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-3-[(2-methylpyridine-4-carbonyl)amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
CID 172454442
[(3R,4S,5R,6R)-6-[3-[(2-ethylpyridine-4-carbonyl)amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
CID 172461818
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[(2-pyridin-3-yloxypyridine-4-carbonyl)amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
CID 172463117

Frequently Asked Questions

What is the IUPAC name of sodium [(3S,4R,5S)-5-hydroxy-6-[2-hydroxy-3-[[5-[[2-hydroxy-7-[(3R,4S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-4-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-8-methyl-4-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of sodium [(3S,4R,5S)-5-hydroxy-6-[2-hydroxy-3-[[5-[[2-hydroxy-7-[(3R,4S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-4-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-8-methyl-4-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate (CID 3052783) is sodium [(3S,4R,5S)-5-hydroxy-6-[2-hydroxy-3-[[5-[[2-hydroxy-7-[(3R,4S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-4-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-8-methyl-4-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for sodium [(3S,4R,5S)-5-hydroxy-6-[2-hydroxy-3-[[5-[[2-hydroxy-7-[(3R,4S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-4-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-8-methyl-4-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for sodium [(3S,4R,5S)-5-hydroxy-6-[2-hydroxy-3-[[5-[[2-hydroxy-7-[(3R,4S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-4-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-8-methyl-4-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate is CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)C(Oc2ccc3c(=O)c(NC(=O)c4[nH]cc(C(=O)Nc5c(O)oc6c(C)c(OC7OC(C)(C)[C@@H](OC)[C@H](OC(=O)c8ccc(C)[nH]8)[C@@H]7O)ccc6c5=O)c4C)c(O)oc3c2C)OC1(C)C.[Na+].
What is the InChIKey of sodium [(3S,4R,5S)-5-hydroxy-6-[2-hydroxy-3-[[5-[[2-hydroxy-7-[(3R,4S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-4-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-8-methyl-4-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is QNSUOZAWMMHJTC-JZBWSPCASA-N. The full InChI is InChI=1S/C55H59N5O20.Na/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30;/h12-20,38-39,42-45,52-53,56-58,63-64,69-70H,1-11H3,(H,59,65)(H,60,66);/q;+1/t38-,39+,42+,43-,44-,45+,52?,53?;/m0./s1.
What are the key properties of sodium [(3S,4R,5S)-5-hydroxy-6-[2-hydroxy-3-[[5-[[2-hydroxy-7-[(3R,4S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-4-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-8-methyl-4-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?
sodium [(3S,4R,5S)-5-hydroxy-6-[2-hydroxy-3-[[5-[[2-hydroxy-7-[(3R,4S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-4-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-8-methyl-4-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 1133.08 g/mol, XLogP of 2.58, 14 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(3S,4R,5S)-5-hydroxy-6-[2-hydroxy-3-[[5-[[2-hydroxy-7-[(3R,4S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-4-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-8-methyl-4-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 3052783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).