(2R,5R,6S)-1,5-dihydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-yl-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one

C43H44N2O7 — CID 163079723

About (2R,5R,6S)-1,5-dihydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-yl-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one

(2R,5R,6S)-1,5-dihydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-yl-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one (PubChem CID 163079723) has the molecular formula C43H44N2O7 and a molecular weight of 700.83 g/mol. Its IUPAC name is (2R,5R,6S)-1,5-dihydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-yl-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one.

Molecular Properties

• Compound Name: (2R,5R,6S)-1,5-dihydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-yl-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one
• PubChem CID: 163079723
• Molecular Formula: C43H44N2O7
• Molecular Weight: 700.83 g/mol
• Exact Mass: 700.31
• IUPAC Name: (2R,5R,6S)-1,5-dihydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-yl-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one
• SMILES: COc1cc(C[C@](CO)(CC2=C[CH+]N=C2)C(=O)C[C@@H](O)[C@H](Cc2cc[n-]c2)Cc2ccc(O)c(OC)c2Cc2cccc3ccccc23)ccc1O
• InChI: InChI=1S/C43H44N2O7/c1-51-40-19-28(10-12-37(40)47)23-43(27-46,24-30-15-17-45-26-30)41(50)22-39(49)34(18-29-14-16-44-25-29)20-33-11-13-38(48)42(52-2)36(33)21-32-8-5-7-31-6-3-4-9-35(31)32/h3-17,19,25-26,34,39,46-49H,18,20-24,27H2,1-2H3/t34-,39-,43-/m1/s1
• InChIKey: YBZPSQFLNIASTJ-WKEKSNDXSA-N
• XLogP: 6.32
• TPSA: 142.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.83
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6S)-1,5-dihydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-yl-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one?

The IUPAC name of (2R,5R,6S)-1,5-dihydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-yl-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one (CID 163079723) is (2R,5R,6S)-1,5-dihydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-yl-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one.

What is the SMILES notation for (2R,5R,6S)-1,5-dihydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-yl-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one?

The canonical SMILES for (2R,5R,6S)-1,5-dihydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-yl-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one is COc1cc(C[C@](CO)(CC2=C[CH+]N=C2)C(=O)C[C@@H](O)[C@H](Cc2cc[n-]c2)Cc2ccc(O)c(OC)c2Cc2cccc3ccccc23)ccc1O.

What is the InChIKey of (2R,5R,6S)-1,5-dihydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-yl-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one?

The InChIKey is YBZPSQFLNIASTJ-WKEKSNDXSA-N. The full InChI is InChI=1S/C43H44N2O7/c1-51-40-19-28(10-12-37(40)47)23-43(27-46,24-30-15-17-45-26-30)41(50)22-39(49)34(18-29-14-16-44-25-29)20-33-11-13-38(48)42(52-2)36(33)21-32-8-5-7-31-6-3-4-9-35(31)32/h3-17,19,25-26,34,39,46-49H,18,20-24,27H2,1-2H3/t34-,39-,43-/m1/s1.

What are the key properties of (2R,5R,6S)-1,5-dihydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-yl-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one?

(2R,5R,6S)-1,5-dihydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-yl-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one has a molecular weight of 700.83 g/mol, XLogP of 6.32, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,6S)-1,5-dihydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-yl-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one is sourced from PubChem (CID 163079723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).