6-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid

C43H48N4O15 — CID 163150449

IUPAC6-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid
SMILESNc1ccc(C(O)C(CO)Oc2ccc(-c3cc(=O)c4c(O)c(OC5(c6cccc(O)c6)CCCC5)c(OC5OC(C(=O)O)C(O)(CC6CNCN6)C(O)C5O)cc4o3)cc2)[nH]1
InChIInChI=1S/C43H48N4O15/c44-32-11-10-26(47-32)34(51)31(19-48)58-25-8-6-21(7-9-25)28-15-27(50)33-29(59-28)16-30(37(35(33)52)62-42(12-1-2-13-42)22-4-3-5-24(49)14-22)60-41-36(53)38(54)43(57,39(61-41)40(55)56)17-23-18-45-20-46-23/h3-11,14-16,23,31,34,36,38-39,41,45-49,51-54,57H,1-2,12-13,17-20,44H2,(H,55,56)
InChIKeyNDMRSUBABDDCDM-UHFFFAOYSA-N
MW860.87 g/mol
LogP1.65
Rot. Bonds14

About 6-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid

6-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid (PubChem CID 163150449) has the molecular formula C43H48N4O15 and a molecular weight of 860.87 g/mol. Its IUPAC name is 6-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid
PubChem CID163150449
Molecular FormulaC43H48N4O15
Molecular Weight860.87 g/mol
Exact Mass860.31
IUPAC Name6-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid
SMILESNc1ccc(C(O)C(CO)Oc2ccc(-c3cc(=O)c4c(O)c(OC5(c6cccc(O)c6)CCCC5)c(OC5OC(C(=O)O)C(O)(CC6CNCN6)C(O)C5O)cc4o3)cc2)[nH]1
InChIInChI=1S/C43H48N4O15/c44-32-11-10-26(47-32)34(51)31(19-48)58-25-8-6-21(7-9-25)28-15-27(50)33-29(59-28)16-30(37(35(33)52)62-42(12-1-2-13-42)22-4-3-5-24(49)14-22)60-41-36(53)38(54)43(57,39(61-41)40(55)56)17-23-18-45-20-46-23/h3-11,14-16,23,31,34,36,38-39,41,45-49,51-54,57H,1-2,12-13,17-20,44H2,(H,55,56)
InChIKeyNDMRSUBABDDCDM-UHFFFAOYSA-N
XLogP1.65
TPSA311.91 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.87
LogP ≤ 51.65
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1017

Analyze 6-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R,6S)-6-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid
CID 163183282
4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-8-imidazolidin-4-yl-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid
CID 163167871
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(1-hydroxycyclohexyl)oxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid
CID 163119033
4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[4-(3-hydroxyphenyl)spiro[4.4]nonan-4-yl]oxy-4-oxochromen-7-yl]oxy-7-benzyl-1,5,9-trihydroxy-8-imidazolidin-4-yl-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid
CID 163162450
6-[2-[4-[2-(5-amino-1H-pyrrol-2-yl)ethoxy]phenyl]-5-hydroxy-6-[(7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid
CID 163144087
(2S,3S,4S,5R,6S)-6-[6-[(1R,3R)-3-benzyl-1-hydroxycyclohexyl]oxy-5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid
CID 163117958
4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-8-imidazolidin-4-yl-7-(1-phenylcyclopentyl)-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid
CID 163159054
(1S,2S,4S,5R,8R,9R)-7-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-8-[(4R)-imidazolidin-4-yl]-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid
CID 163139614
(1S,4S,5R,6S,8S,9R,12S,21S,26R)-15-amino-8-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-5,9,26-trihydroxy-4-[(4R)-imidazolidin-4-yl]-7-oxa-16-azaheptacyclo[12.9.2.15,9.01,12.04,11.012,21.013,18]hexacosa-2,10,13(18),14,24-pentaene-6-carboxylic acid
CID 163135952
4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-6-[(9-ethyl-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-5-hydroxy-4-oxochromen-7-yl]oxy-7-benzyl-1,5,9-trihydroxy-8-imidazolidin-4-yl-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid
CID 163168323
(2S,3S,4R,5R,6S)-6-[2-[4-[(2R)-2-(5-amino-1H-pyrrol-2-yl)-2-hydroxyethoxy]phenyl]-5-hydroxy-6-[(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163132160
(1S,2S,4S,5R,8R,9R)-4-[6-[[(3aS,10bR)-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl]oxy]-2-[4-[(1R,2R)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-8-[(4S)-imidazolidin-4-yl]-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid
CID 163163192

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid?
The IUPAC name of 6-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid (CID 163150449) is 6-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid.
What is the SMILES notation for 6-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid?
The canonical SMILES for 6-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid is Nc1ccc(C(O)C(CO)Oc2ccc(-c3cc(=O)c4c(O)c(OC5(c6cccc(O)c6)CCCC5)c(OC5OC(C(=O)O)C(O)(CC6CNCN6)C(O)C5O)cc4o3)cc2)[nH]1.
What is the InChIKey of 6-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid?
The InChIKey is NDMRSUBABDDCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N4O15/c44-32-11-10-26(47-32)34(51)31(19-48)58-25-8-6-21(7-9-25)28-15-27(50)33-29(59-28)16-30(37(35(33)52)62-42(12-1-2-13-42)22-4-3-5-24(49)14-22)60-41-36(53)38(54)43(57,39(61-41)40(55)56)17-23-18-45-20-46-23/h3-11,14-16,23,31,34,36,38-39,41,45-49,51-54,57H,1-2,12-13,17-20,44H2,(H,55,56).
What are the key properties of 6-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid?
6-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid has a molecular weight of 860.87 g/mol, XLogP of 1.65, 14 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid is sourced from PubChem (CID 163150449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).