(2R,5R,6S)-5-hydroxy-6-[[4-hydroxy-2-[[8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-3-methoxyphenyl]methyl]-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one

C50H59N3O9 — CID 162805846

About (2R,5R,6S)-5-hydroxy-6-[[4-hydroxy-2-[[8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-3-methoxyphenyl]methyl]-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one

(2R,5R,6S)-5-hydroxy-6-[[4-hydroxy-2-[[8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-3-methoxyphenyl]methyl]-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one (PubChem CID 162805846) has the molecular formula C50H59N3O9 and a molecular weight of 846.03 g/mol. Its IUPAC name is (2R,5R,6S)-5-hydroxy-6-[[4-hydroxy-2-[[8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-3-methoxyphenyl]methyl]-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one.

Molecular Properties

• Compound Name: (2R,5R,6S)-5-hydroxy-6-[[4-hydroxy-2-[[8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-3-methoxyphenyl]methyl]-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one
• PubChem CID: 162805846
• Molecular Formula: C50H59N3O9
• Molecular Weight: 846.03 g/mol
• Exact Mass: 845.43
• IUPAC Name: (2R,5R,6S)-5-hydroxy-6-[[4-hydroxy-2-[[8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-3-methoxyphenyl]methyl]-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one
• SMILES: CNCc1cc(O)cc([C@@H](Cc2ccc(O)c(OCNC[C@H](C)O)c2)C(=O)C[C@@H](O)[C@H](Cc2cc[nH]c2)Cc2ccc(O)c(OC)c2Cc2cccc3cccc(CCO)c23)c1
• InChI: InChI=1S/C50H59N3O9/c1-31(55)27-53-30-62-48-22-32(10-12-44(48)57)21-42(39-19-34(28-51-2)20-41(56)24-39)47(60)26-46(59)40(18-33-14-16-52-29-33)23-37-11-13-45(58)50(61-3)43(37)25-38-9-5-7-35-6-4-8-36(15-17-54)49(35)38/h4-14,16,19-20,22,24,29,31,40,42,46,51-59H,15,17-18,21,23,25-28,30H2,1-3H3/t31-,40+,42+,46+/m0/s1
• InChIKey: BPLSNLVUZXXRBB-QUXVLIPKSA-N
• XLogP: 6.19
• TPSA: 196.76 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	846.03
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

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,6S)-5-hydroxy-6-[[4-hydroxy-2-[[8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-3-methoxyphenyl]methyl]-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one?

The IUPAC name of (2R,5R,6S)-5-hydroxy-6-[[4-hydroxy-2-[[8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-3-methoxyphenyl]methyl]-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one (CID 162805846) is (2R,5R,6S)-5-hydroxy-6-[[4-hydroxy-2-[[8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-3-methoxyphenyl]methyl]-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one.

What is the SMILES notation for (2R,5R,6S)-5-hydroxy-6-[[4-hydroxy-2-[[8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-3-methoxyphenyl]methyl]-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one?

The canonical SMILES for (2R,5R,6S)-5-hydroxy-6-[[4-hydroxy-2-[[8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-3-methoxyphenyl]methyl]-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one is CNCc1cc(O)cc([C@@H](Cc2ccc(O)c(OCNC[C@H](C)O)c2)C(=O)C[C@@H](O)[C@H](Cc2cc[nH]c2)Cc2ccc(O)c(OC)c2Cc2cccc3cccc(CCO)c23)c1.

What is the InChIKey of (2R,5R,6S)-5-hydroxy-6-[[4-hydroxy-2-[[8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-3-methoxyphenyl]methyl]-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one?

The InChIKey is BPLSNLVUZXXRBB-QUXVLIPKSA-N. The full InChI is InChI=1S/C50H59N3O9/c1-31(55)27-53-30-62-48-22-32(10-12-44(48)57)21-42(39-19-34(28-51-2)20-41(56)24-39)47(60)26-46(59)40(18-33-14-16-52-29-33)23-37-11-13-45(58)50(61-3)43(37)25-38-9-5-7-35-6-4-8-36(15-17-54)49(35)38/h4-14,16,19-20,22,24,29,31,40,42,46,51-59H,15,17-18,21,23,25-28,30H2,1-3H3/t31-,40+,42+,46+/m0/s1.

What are the key properties of (2R,5R,6S)-5-hydroxy-6-[[4-hydroxy-2-[[8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-3-methoxyphenyl]methyl]-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one?

(2R,5R,6S)-5-hydroxy-6-[[4-hydroxy-2-[[8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-3-methoxyphenyl]methyl]-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one has a molecular weight of 846.03 g/mol, XLogP of 6.19, 23 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,6S)-5-hydroxy-6-[[4-hydroxy-2-[[8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-3-methoxyphenyl]methyl]-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one is sourced from PubChem (CID 162805846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).