(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

C46H51N3O9 — CID 163127420

About (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

(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 (PubChem CID 163127420) has the molecular formula C46H51N3O9 and a molecular weight of 789.93 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 163127420
• Molecular Formula: C46H51N3O9
• Molecular Weight: 789.93 g/mol
• Exact Mass: 789.36
• IUPAC Name: (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
• SMILES: COc1cc(CC[C@@H](O)[C@H](C(=O)CCc2cc(O)c(O)c(OC)c2)[C@]2(C3=CCNC(Nc4ccc5cc(O)ccc5c4)=C3)CC[C@@H](O)[C@@H]2Cc2ccc[nH]2)ccc1O
• InChI: InChI=1S/C46H51N3O9/c1-57-41-21-27(5-12-37(41)52)6-13-38(53)44(39(54)14-7-28-20-40(55)45(56)42(22-28)58-2)46(17-15-36(51)35(46)26-32-4-3-18-47-32)31-16-19-48-43(25-31)49-33-10-8-30-24-34(50)11-9-29(30)23-33/h3-5,8-12,16,18,20-25,35-36,38,44,47-53,55-56H,6-7,13-15,17,19,26H2,1-2H3/t35-,36+,38+,44+,46-/m0/s1
• InChIKey: DVTOYKVWZFJSBL-COCACANASA-N
• XLogP: 6.60
• TPSA: 196.76 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	789.93
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1cc(CC[C@@H](O)[C@H](C(=O)CCc2cc(O)c(O)c(OC)c2)[C@]2(C3=CCNC(Nc4ccc5cc(O)ccc5c4)=C3)CC[C@@H](O)[C@@H]2Cc2ccc[nH]2)ccc1O.

What is the InChIKey of (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?

The InChIKey is DVTOYKVWZFJSBL-COCACANASA-N. The full InChI is InChI=1S/C46H51N3O9/c1-57-41-21-27(5-12-37(41)52)6-13-38(53)44(39(54)14-7-28-20-40(55)45(56)42(22-28)58-2)46(17-15-36(51)35(46)26-32-4-3-18-47-32)31-16-19-48-43(25-31)49-33-10-8-30-24-34(50)11-9-29(30)23-33/h3-5,8-12,16,18,20-25,35-36,38,44,47-53,55-56H,6-7,13-15,17,19,26H2,1-2H3/t35-,36+,38+,44+,46-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 789.93 g/mol, XLogP of 6.60, 16 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 163127420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).