(2S,5R,6S)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-[(5-pentylpyrrol-3-ylium-3-yl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one

C49H56N2O6 — CID 162797439

IUPAC(2S,5R,6S)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-[(5-pentylpyrrol-3-ylium-3-yl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one
SMILESCCCCCC1=C[C+](C[C@@H](Cc2ccc(O)c(OC)c2)C(=O)C[C@@H](O)[C@H](Cc2cc[n-]c2)Cc2ccc(O)c(OC)c2Cc2c(CC)ccc3ccccc23)C=N1
InChIInChI=1S/C49H56N2O6/c1-5-7-8-12-40-25-34(31-51-40)24-38(22-32-14-18-44(52)48(26-32)56-3)46(54)29-47(55)39(23-33-20-21-50-30-33)27-37-17-19-45(53)49(57-4)43(37)28-42-35(6-2)15-16-36-11-9-10-13-41(36)42/h9-11,13-21,25-26,30-31,38-39,47,52-53,55H,5-8,12,22-24,27-29H2,1-4H3/t38-,39-,47-/m1/s1
InChIKeySRVFYQPANRFDEW-NOQSEHCASA-N
MW768.99 g/mol
LogP9.47
Rot. Bonds21

About (2S,5R,6S)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-[(5-pentylpyrrol-3-ylium-3-yl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one

(2S,5R,6S)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-[(5-pentylpyrrol-3-ylium-3-yl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one (PubChem CID 162797439) has the molecular formula C49H56N2O6 and a molecular weight of 768.99 g/mol. Its IUPAC name is (2S,5R,6S)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-[(5-pentylpyrrol-3-ylium-3-yl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one.

Molecular Properties

Compound Name(2S,5R,6S)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-[(5-pentylpyrrol-3-ylium-3-yl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one
PubChem CID162797439
Molecular FormulaC49H56N2O6
Molecular Weight768.99 g/mol
Exact Mass768.41
IUPAC Name(2S,5R,6S)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-[(5-pentylpyrrol-3-ylium-3-yl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one
SMILESCCCCCC1=C[C+](C[C@@H](Cc2ccc(O)c(OC)c2)C(=O)C[C@@H](O)[C@H](Cc2cc[n-]c2)Cc2ccc(O)c(OC)c2Cc2c(CC)ccc3ccccc23)C=N1
InChIInChI=1S/C49H56N2O6/c1-5-7-8-12-40-25-34(31-51-40)24-38(22-32-14-18-44(52)48(26-32)56-3)46(54)29-47(55)39(23-33-20-21-50-30-33)27-37-17-19-45(53)49(57-4)43(37)28-42-35(6-2)15-16-36-11-9-10-13-41(36)42/h9-11,13-21,25-26,30-31,38-39,47,52-53,55H,5-8,12,22-24,27-29H2,1-4H3/t38-,39-,47-/m1/s1
InChIKeySRVFYQPANRFDEW-NOQSEHCASA-N
XLogP9.47
TPSA122.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.99
LogP ≤ 59.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(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
(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
1,5-dihydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one
CID 163006488
6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one
CID 162797609
5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(1H-pyrrol-3-ylmethyl)heptan-3-one
CID 163085446
(2R,5R,6S)-1,5-dihydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-yl-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one
CID 163079723
6-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(naphthalen-2-ylmethyl)-7-pyrrol-1-id-3-ylheptan-3-one
CID 163085327
6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one
CID 162791394
1-(3-cyclohexyloxy-4-hydroxyphenyl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one
CID 162791575
6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1,5-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one
CID 162791368
(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
6-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one
CID 162791363

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-[(5-pentylpyrrol-3-ylium-3-yl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one?
The IUPAC name of (2S,5R,6S)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-[(5-pentylpyrrol-3-ylium-3-yl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one (CID 162797439) is (2S,5R,6S)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-[(5-pentylpyrrol-3-ylium-3-yl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one.
What is the SMILES notation for (2S,5R,6S)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-[(5-pentylpyrrol-3-ylium-3-yl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one?
The canonical SMILES for (2S,5R,6S)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-[(5-pentylpyrrol-3-ylium-3-yl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one is CCCCCC1=C[C+](C[C@@H](Cc2ccc(O)c(OC)c2)C(=O)C[C@@H](O)[C@H](Cc2cc[n-]c2)Cc2ccc(O)c(OC)c2Cc2c(CC)ccc3ccccc23)C=N1.
What is the InChIKey of (2S,5R,6S)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-[(5-pentylpyrrol-3-ylium-3-yl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one?
The InChIKey is SRVFYQPANRFDEW-NOQSEHCASA-N. The full InChI is InChI=1S/C49H56N2O6/c1-5-7-8-12-40-25-34(31-51-40)24-38(22-32-14-18-44(52)48(26-32)56-3)46(54)29-47(55)39(23-33-20-21-50-30-33)27-37-17-19-45(53)49(57-4)43(37)28-42-35(6-2)15-16-36-11-9-10-13-41(36)42/h9-11,13-21,25-26,30-31,38-39,47,52-53,55H,5-8,12,22-24,27-29H2,1-4H3/t38-,39-,47-/m1/s1.
What are the key properties of (2S,5R,6S)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-[(5-pentylpyrrol-3-ylium-3-yl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one?
(2S,5R,6S)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-[(5-pentylpyrrol-3-ylium-3-yl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one has a molecular weight of 768.99 g/mol, XLogP of 9.47, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-[(5-pentylpyrrol-3-ylium-3-yl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one is sourced from PubChem (CID 162797439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).