(2R,5R,6R)-5-hydroxy-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one

C46H49N2O8- — CID 162879433

About (2R,5R,6R)-5-hydroxy-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one

(2R,5R,6R)-5-hydroxy-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one (PubChem CID 162879433) has the molecular formula C46H49N2O8- and a molecular weight of 757.90 g/mol. Its IUPAC name is (2R,5R,6R)-5-hydroxy-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one.

Molecular Properties

• Compound Name: (2R,5R,6R)-5-hydroxy-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one
• PubChem CID: 162879433
• Molecular Formula: C46H49N2O8-
• Molecular Weight: 757.90 g/mol
• Exact Mass: 757.35
• IUPAC Name: (2R,5R,6R)-5-hydroxy-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one
• SMILES: COc1c(O)ccc(C[C@H](Cc2cc[n-]c2)[C@H](O)CC(=O)[C@H](Cc2ccc(O)c(OCNC[C@H](C)O)c2)c2cccc(O)c2)c1Cc1cccc2ccccc12
• InChI: InChI=1S/C46H49N2O8/c1-29(49)26-48-28-56-45-21-30(13-15-41(45)51)20-39(33-10-6-11-37(50)23-33)44(54)25-43(53)36(19-31-17-18-47-27-31)22-35-14-16-42(52)46(55-2)40(35)24-34-9-5-8-32-7-3-4-12-38(32)34/h3-18,21,23,27,29,36,39,43,48-53H,19-20,22,24-26,28H2,1-2H3/q-1/t29-,36-,39+,43+/m0/s1
• InChIKey: HQTFKNJDRHKLFU-FWCJGJJQSA-N
• XLogP: 6.57
• TPSA: 162.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.90
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-5-hydroxy-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one?

The IUPAC name of (2R,5R,6R)-5-hydroxy-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one (CID 162879433) is (2R,5R,6R)-5-hydroxy-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one.

What is the SMILES notation for (2R,5R,6R)-5-hydroxy-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one?

The canonical SMILES for (2R,5R,6R)-5-hydroxy-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one is COc1c(O)ccc(C[C@H](Cc2cc[n-]c2)[C@H](O)CC(=O)[C@H](Cc2ccc(O)c(OCNC[C@H](C)O)c2)c2cccc(O)c2)c1Cc1cccc2ccccc12.

What is the InChIKey of (2R,5R,6R)-5-hydroxy-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one?

The InChIKey is HQTFKNJDRHKLFU-FWCJGJJQSA-N. The full InChI is InChI=1S/C46H49N2O8/c1-29(49)26-48-28-56-45-21-30(13-15-41(45)51)20-39(33-10-6-11-37(50)23-33)44(54)25-43(53)36(19-31-17-18-47-27-31)22-35-14-16-42(52)46(55-2)40(35)24-34-9-5-8-32-7-3-4-12-38(32)34/h3-18,21,23,27,29,36,39,43,48-53H,19-20,22,24-26,28H2,1-2H3/q-1/t29-,36-,39+,43+/m0/s1.

What are the key properties of (2R,5R,6R)-5-hydroxy-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one?

(2R,5R,6R)-5-hydroxy-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one has a molecular weight of 757.90 g/mol, XLogP of 6.57, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,6R)-5-hydroxy-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one is sourced from PubChem (CID 162879433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).