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

C45H47N2O7- — CID 162794967

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

(2R,5R,6S)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-pyrrol-1-id-3-ylheptan-3-one (PubChem CID 162794967) has the molecular formula C45H47N2O7- and a molecular weight of 727.88 g/mol. Its IUPAC name is (2R,5R,6S)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-pyrrol-1-id-3-ylheptan-3-one.

Molecular Properties

• Compound Name: (2R,5R,6S)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-pyrrol-1-id-3-ylheptan-3-one
• PubChem CID: 162794967
• Molecular Formula: C45H47N2O7-
• Molecular Weight: 727.88 g/mol
• Exact Mass: 727.34
• IUPAC Name: (2R,5R,6S)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-pyrrol-1-id-3-ylheptan-3-one
• SMILES: CNCc1cc(O)cc([C@@H](Cc2ccc(O)c(OC)c2)C(=O)C[C@@H](O)[C@H](Cc2cc[n-]c2)Cc2ccc(O)c(OC)c2Cc2cccc3ccccc23)c1
• InChI: InChI=1S/C45H47N2O7/c1-46-26-30-18-34(23-36(48)19-30)38(20-28-11-13-40(49)44(21-28)53-2)43(52)25-42(51)35(17-29-15-16-47-27-29)22-33-12-14-41(50)45(54-3)39(33)24-32-9-6-8-31-7-4-5-10-37(31)32/h4-16,18-19,21,23,27,35,38,42,46,48-51H,17,20,22,24-26H2,1-3H3/q-1/t35-,38-,42-/m1/s1
• InChIKey: DYNATKAFKSORPD-FPEGGTFISA-N
• XLogP: 6.99
• TPSA: 142.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.88
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R,5R,6S)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-pyrrol-1-id-3-ylheptan-3-one (CID 162794967) is (2R,5R,6S)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-pyrrol-1-id-3-ylheptan-3-one.

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

The canonical SMILES for (2R,5R,6S)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-pyrrol-1-id-3-ylheptan-3-one is CNCc1cc(O)cc([C@@H](Cc2ccc(O)c(OC)c2)C(=O)C[C@@H](O)[C@H](Cc2cc[n-]c2)Cc2ccc(O)c(OC)c2Cc2cccc3ccccc23)c1.

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

The InChIKey is DYNATKAFKSORPD-FPEGGTFISA-N. The full InChI is InChI=1S/C45H47N2O7/c1-46-26-30-18-34(23-36(48)19-30)38(20-28-11-13-40(49)44(21-28)53-2)43(52)25-42(51)35(17-29-15-16-47-27-29)22-33-12-14-41(50)45(54-3)39(33)24-32-9-6-8-31-7-4-5-10-37(31)32/h4-16,18-19,21,23,27,35,38,42,46,48-51H,17,20,22,24-26H2,1-3H3/q-1/t35-,38-,42-/m1/s1.

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

(2R,5R,6S)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-pyrrol-1-id-3-ylheptan-3-one has a molecular weight of 727.88 g/mol, XLogP of 6.99, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,6S)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-pyrrol-1-id-3-ylheptan-3-one is sourced from PubChem (CID 162794967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).