(4R,5R)-4-[(1R,2R,3R)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one

C41H53N3O8 — CID 163087906

IUPAC(4R,5R)-4-[(1R,2R,3R)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
SMILESCOc1cc(CC[C@@H](O)[C@H](C(=O)CCc2cc(O)c(O)c(OCCCC(C)C)c2)[C@@]2(c3ccnc(N)c3)CC[C@@H](O)[C@@H]2Cc2ccc[nH]2)ccc1O
InChIInChI=1S/C41H53N3O8/c1-25(2)6-5-19-52-37-22-27(20-35(49)40(37)50)10-13-34(48)39(33(47)12-9-26-8-11-32(46)36(21-26)51-3)41(28-15-18-44-38(42)23-28)16-14-31(45)30(41)24-29-7-4-17-43-29/h4,7-8,11,15,17-18,20-23,25,30-31,33,39,43,45-47,49-50H,5-6,9-10,12-14,16,19,24H2,1-3H3,(H2,42,44)/t30-,31+,33+,39+,41+/m0/s1
InChIKeyOJEJWGGRCMDDPM-SUSXKRGESA-N
MW715.89 g/mol
LogP6.00
Rot. Bonds18

About (4R,5R)-4-[(1R,2R,3R)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one

(4R,5R)-4-[(1R,2R,3R)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one (PubChem CID 163087906) has the molecular formula C41H53N3O8 and a molecular weight of 715.89 g/mol. Its IUPAC name is (4R,5R)-4-[(1R,2R,3R)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one.

Molecular Properties

Compound Name(4R,5R)-4-[(1R,2R,3R)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
PubChem CID163087906
Molecular FormulaC41H53N3O8
Molecular Weight715.89 g/mol
Exact Mass715.38
IUPAC Name(4R,5R)-4-[(1R,2R,3R)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
SMILESCOc1cc(CC[C@@H](O)[C@H](C(=O)CCc2cc(O)c(O)c(OCCCC(C)C)c2)[C@@]2(c3ccnc(N)c3)CC[C@@H](O)[C@@H]2Cc2ccc[nH]2)ccc1O
InChIInChI=1S/C41H53N3O8/c1-25(2)6-5-19-52-37-22-27(20-35(49)40(37)50)10-13-34(48)39(33(47)12-9-26-8-11-32(46)36(21-26)51-3)41(28-15-18-44-38(42)23-28)16-14-31(45)30(41)24-29-7-4-17-43-29/h4,7-8,11,15,17-18,20-23,25,30-31,33,39,43,45-47,49-50H,5-6,9-10,12-14,16,19,24H2,1-3H3,(H2,42,44)/t30-,31+,33+,39+,41+/m0/s1
InChIKeyOJEJWGGRCMDDPM-SUSXKRGESA-N
XLogP6.00
TPSA191.38 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.89
LogP ≤ 56.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (4R,5R)-4-[(1R,2R,3R)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one with MolForge

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Related Compounds

(4R,5R)-4-[(1S,2R,3S)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162794792
(4R,5R)-4-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163178772
4-[(2-amino-4-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162794807
(4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-4-[(1S,2R,3R)-3-hydroxy-1-[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163127420
15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-3',8-dihydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one
CID 162908966
4-benzyl-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163093853
5-(2-amino-4-pyridinyl)-1-(3,4-dihydroxy-5-methoxyphenyl)-4-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-8-methoxyoctan-3-one
CID 162794809
(4R,5R)-4-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162794005
(2'R,15R,18R,19S)-15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-8-hydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one
CID 162947171
4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163117694
1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-4-[1-[2-[(6-hydroxynaphthalen-2-yl)amino]-4-pyridinyl]cyclopentyl]heptan-3-one
CID 162811405
1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[1-[2-[(6-hydroxynaphthalen-2-yl)amino]-4-pyridinyl]-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]heptan-3-one
CID 162795117

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[(1R,2R,3R)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
The IUPAC name of (4R,5R)-4-[(1R,2R,3R)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one (CID 163087906) is (4R,5R)-4-[(1R,2R,3R)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one.
What is the SMILES notation for (4R,5R)-4-[(1R,2R,3R)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
The canonical SMILES for (4R,5R)-4-[(1R,2R,3R)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one is COc1cc(CC[C@@H](O)[C@H](C(=O)CCc2cc(O)c(O)c(OCCCC(C)C)c2)[C@@]2(c3ccnc(N)c3)CC[C@@H](O)[C@@H]2Cc2ccc[nH]2)ccc1O.
What is the InChIKey of (4R,5R)-4-[(1R,2R,3R)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
The InChIKey is OJEJWGGRCMDDPM-SUSXKRGESA-N. The full InChI is InChI=1S/C41H53N3O8/c1-25(2)6-5-19-52-37-22-27(20-35(49)40(37)50)10-13-34(48)39(33(47)12-9-26-8-11-32(46)36(21-26)51-3)41(28-15-18-44-38(42)23-28)16-14-31(45)30(41)24-29-7-4-17-43-29/h4,7-8,11,15,17-18,20-23,25,30-31,33,39,43,45-47,49-50H,5-6,9-10,12-14,16,19,24H2,1-3H3,(H2,42,44)/t30-,31+,33+,39+,41+/m0/s1.
What are the key properties of (4R,5R)-4-[(1R,2R,3R)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
(4R,5R)-4-[(1R,2R,3R)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one has a molecular weight of 715.89 g/mol, XLogP of 6.00, 18 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[(1R,2R,3R)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one is sourced from PubChem (CID 163087906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).