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

C47H53N3O7 — CID 162791403

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

(2S,5R,6R)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-7-pyrrol-1-id-3-yl-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one (PubChem CID 162791403) has the molecular formula C47H53N3O7 and a molecular weight of 771.96 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-7-pyrrol-1-id-3-yl-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one.

Molecular Properties

• Compound Name: (2S,5R,6R)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-7-pyrrol-1-id-3-yl-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one
• PubChem CID: 162791403
• Molecular Formula: C47H53N3O7
• Molecular Weight: 771.96 g/mol
• Exact Mass: 771.39
• IUPAC Name: (2S,5R,6R)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-7-pyrrol-1-id-3-yl-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one
• SMILES: CCc1ccc2ccccc2c1Cc1c(C[C@H](Cc2cc[n-]c2)[C@H](O)CC(=O)[C@H](CC2=C[CH+]N=C2)Cc2ccc(O)c(OCNC[C@H](C)O)c2)ccc(O)c1OC
• InChI: InChI=1S/C47H53N3O7/c1-4-34-10-11-35-7-5-6-8-39(35)40(34)24-41-36(12-14-43(53)47(41)56-3)23-38(21-33-16-18-49-28-33)45(55)25-44(54)37(20-32-15-17-48-27-32)19-31-9-13-42(52)46(22-31)57-29-50-26-30(2)51/h5-18,22,27-28,30,37-38,45,50-53,55H,4,19-21,23-26,29H2,1-3H3/t30-,37-,38-,45+/m0/s1
• InChIKey: WFYRVFKVOMMGMN-CECQZKGNSA-N
• XLogP: 6.82
• TPSA: 154.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.96
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,5R,6R)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-7-pyrrol-1-id-3-yl-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one (CID 162791403) is (2S,5R,6R)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-7-pyrrol-1-id-3-yl-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one.

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

The canonical SMILES for (2S,5R,6R)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-7-pyrrol-1-id-3-yl-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one is CCc1ccc2ccccc2c1Cc1c(C[C@H](Cc2cc[n-]c2)[C@H](O)CC(=O)[C@H](CC2=C[CH+]N=C2)Cc2ccc(O)c(OCNC[C@H](C)O)c2)ccc(O)c1OC.

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

The InChIKey is WFYRVFKVOMMGMN-CECQZKGNSA-N. The full InChI is InChI=1S/C47H53N3O7/c1-4-34-10-11-35-7-5-6-8-39(35)40(34)24-41-36(12-14-43(53)47(41)56-3)23-38(21-33-16-18-49-28-33)45(55)25-44(54)37(20-32-15-17-48-27-32)19-31-9-13-42(52)46(22-31)57-29-50-26-30(2)51/h5-18,22,27-28,30,37-38,45,50-53,55H,4,19-21,23-26,29H2,1-3H3/t30-,37-,38-,45+/m0/s1.

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

(2S,5R,6R)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-7-pyrrol-1-id-3-yl-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one has a molecular weight of 771.96 g/mol, XLogP of 6.82, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-7-pyrrol-1-id-3-yl-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one is sourced from PubChem (CID 162791403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).