(2R,3S,6S)-2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one

C54H62N2O8 — CID 162985139

About (2R,3S,6S)-2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one

(2R,3S,6S)-2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one (PubChem CID 162985139) has the molecular formula C54H62N2O8 and a molecular weight of 867.10 g/mol. Its IUPAC name is (2R,3S,6S)-2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one.

Molecular Properties

• Compound Name: (2R,3S,6S)-2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one
• PubChem CID: 162985139
• Molecular Formula: C54H62N2O8
• Molecular Weight: 867.10 g/mol
• Exact Mass: 866.45
• IUPAC Name: (2R,3S,6S)-2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one
• SMILES: CCc1ccc2ccccc2c1Cc1c(C[C@H](Cc2cc[nH]c2)[C@H](O)[C@@H]2CC[C@H](O)[C@@](Cc3ccc(O)c(OC4CCCC4)c3)(c3cc(O)cc(CNC)c3)C2=O)ccc(O)c1OC
• InChI: InChI=1S/C54H62N2O8/c1-4-36-14-15-37-9-5-8-12-43(37)45(36)29-46-38(16-19-48(59)52(46)63-3)27-39(23-34-21-22-56-32-34)51(61)44-17-20-50(60)54(53(44)62,40-24-35(31-55-2)25-41(57)28-40)30-33-13-18-47(58)49(26-33)64-42-10-6-7-11-42/h5,8-9,12-16,18-19,21-22,24-26,28,32,39,42,44,50-51,55-61H,4,6-7,10-11,17,20,23,27,29-31H2,1-3H3/t39-,44-,50-,51-,54+/m0/s1
• InChIKey: KSHTZJJMIIUFGO-SKBHKKEZSA-N
• XLogP: 8.77
• TPSA: 164.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.10
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one?

The IUPAC name of (2R,3S,6S)-2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one (CID 162985139) is (2R,3S,6S)-2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one.

What is the SMILES notation for (2R,3S,6S)-2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one?

The canonical SMILES for (2R,3S,6S)-2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one is CCc1ccc2ccccc2c1Cc1c(C[C@H](Cc2cc[nH]c2)[C@H](O)[C@@H]2CC[C@H](O)[C@@](Cc3ccc(O)c(OC4CCCC4)c3)(c3cc(O)cc(CNC)c3)C2=O)ccc(O)c1OC.

What is the InChIKey of (2R,3S,6S)-2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one?

The InChIKey is KSHTZJJMIIUFGO-SKBHKKEZSA-N. The full InChI is InChI=1S/C54H62N2O8/c1-4-36-14-15-37-9-5-8-12-43(37)45(36)29-46-38(16-19-48(59)52(46)63-3)27-39(23-34-21-22-56-32-34)51(61)44-17-20-50(60)54(53(44)62,40-24-35(31-55-2)25-41(57)28-40)30-33-13-18-47(58)49(26-33)64-42-10-6-7-11-42/h5,8-9,12-16,18-19,21-22,24-26,28,32,39,42,44,50-51,55-61H,4,6-7,10-11,17,20,23,27,29-31H2,1-3H3/t39-,44-,50-,51-,54+/m0/s1.

What are the key properties of (2R,3S,6S)-2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one?

(2R,3S,6S)-2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one has a molecular weight of 867.10 g/mol, XLogP of 8.77, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,6S)-2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one is sourced from PubChem (CID 162985139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).