(4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-4-[(4R)-4-[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]spiro[4.4]nonan-4-yl]heptan-3-one

C₄₅H₅₂N₂O₈ — CID 163165455

About (4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-4-[(4R)-4-[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]spiro[4.4]nonan-4-yl]heptan-3-one

(4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-4-[(4R)-4-[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]spiro[4.4]nonan-4-yl]heptan-3-one (PubChem CID 163165455) has the molecular formula C₄₅H₅₂N₂O₈ and a molecular weight of 748.92 g/mol. Its IUPAC name is (4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-4-[(4R)-4-[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]spiro[4.4]nonan-4-yl]heptan-3-one.

Molecular Properties

• Compound Name: (4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-4-[(4R)-4-[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]spiro[4.4]nonan-4-yl]heptan-3-one
• PubChem CID: 163165455
• Molecular Formula: C₄₅H₅₂N₂O₈
• Molecular Weight: 748.92 g/mol
• Exact Mass: 748.37
• IUPAC Name: (4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-4-[(4R)-4-[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]spiro[4.4]nonan-4-yl]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)CCCC23CCCC3)ccc1O
• InChI: InChI=1S/C45H52N2O8/c1-54-39-23-28(6-13-35(39)49)7-14-36(50)42(37(51)15-8-29-22-38(52)43(53)40(24-29)55-2)45(20-5-19-44(45)17-3-4-18-44)32-16-21-46-41(27-32)47-33-11-9-31-26-34(48)12-10-30(31)25-33/h6,9-13,16,22-27,36,42,46-50,52-53H,3-5,7-8,14-15,17-21H2,1-2H3/t36-,42-,45-/m1/s1
• InChIKey: SNXXDBCRGZCIOT-RPYGIURPSA-N
• XLogP: 8.00
• TPSA: 160.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.92
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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-7-(4-hydroxy-3-methoxyphenyl)-4-[(4R)-4-[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]spiro[4.4]nonan-4-yl]heptan-3-one?

The IUPAC name of (4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-4-[(4R)-4-[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]spiro[4.4]nonan-4-yl]heptan-3-one (CID 163165455) is (4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-4-[(4R)-4-[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]spiro[4.4]nonan-4-yl]heptan-3-one.

What is the SMILES notation for (4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-4-[(4R)-4-[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]spiro[4.4]nonan-4-yl]heptan-3-one?

The canonical SMILES for (4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-4-[(4R)-4-[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]spiro[4.4]nonan-4-yl]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)CCCC23CCCC3)ccc1O.

What is the InChIKey of (4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-4-[(4R)-4-[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]spiro[4.4]nonan-4-yl]heptan-3-one?

The InChIKey is SNXXDBCRGZCIOT-RPYGIURPSA-N. The full InChI is InChI=1S/C45H52N2O8/c1-54-39-23-28(6-13-35(39)49)7-14-36(50)42(37(51)15-8-29-22-38(52)43(53)40(24-29)55-2)45(20-5-19-44(45)17-3-4-18-44)32-16-21-46-41(27-32)47-33-11-9-31-26-34(48)12-10-30(31)25-33/h6,9-13,16,22-27,36,42,46-50,52-53H,3-5,7-8,14-15,17-21H2,1-2H3/t36-,42-,45-/m1/s1.

What are the key properties of (4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-4-[(4R)-4-[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]spiro[4.4]nonan-4-yl]heptan-3-one?

(4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-4-[(4R)-4-[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]spiro[4.4]nonan-4-yl]heptan-3-one has a molecular weight of 748.92 g/mol, XLogP of 8.00, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-4-[(4R)-4-[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]spiro[4.4]nonan-4-yl]heptan-3-one is sourced from PubChem (CID 163165455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163165455 — identifiers, structure, computed properties (public domain)

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