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

C47H47N2O7- — CID 162794951

IUPAC(2R,5R,6R)-5-hydroxy-6-[(1R,4S)-6-hydroxy-5-methoxy-4-naphthalen-1-yl-1,4-dihydronaphthalen-1-yl]-1-(4-hydroxy-3-methoxyphenyl)-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-pyrrol-1-id-3-ylheptan-3-one
SMILESCNCc1cc(O)cc([C@@H](Cc2ccc(O)c(OC)c2)C(=O)C[C@@H](O)[C@H](Cc2cc[n-]c2)[C@H]2C=C[C@@H](c3cccc4ccccc34)c3c2ccc(O)c3OC)c1
InChIInChI=1S/C47H47N2O7/c1-48-26-30-19-32(24-33(50)20-30)39(21-28-11-15-41(51)45(23-28)55-2)43(53)25-44(54)40(22-29-17-18-49-27-29)36-12-13-37(46-38(36)14-16-42(52)47(46)56-3)35-10-6-8-31-7-4-5-9-34(31)35/h4-20,23-24,27,36-37,39-40,44,48,50-52,54H,21-22,25-26H2,1-3H3/q-1/t36-,37-,39+,40+,44+/m0/s1
InChIKeyJQCIVLKQMXYNKW-ACWGVCMJSA-N
MW751.90 g/mol
LogP7.64
Rot. Bonds15

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

(2R,5R,6R)-5-hydroxy-6-[(1R,4S)-6-hydroxy-5-methoxy-4-naphthalen-1-yl-1,4-dihydronaphthalen-1-yl]-1-(4-hydroxy-3-methoxyphenyl)-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-pyrrol-1-id-3-ylheptan-3-one (PubChem CID 162794951) has the molecular formula C47H47N2O7- and a molecular weight of 751.90 g/mol. Its IUPAC name is (2R,5R,6R)-5-hydroxy-6-[(1R,4S)-6-hydroxy-5-methoxy-4-naphthalen-1-yl-1,4-dihydronaphthalen-1-yl]-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,6R)-5-hydroxy-6-[(1R,4S)-6-hydroxy-5-methoxy-4-naphthalen-1-yl-1,4-dihydronaphthalen-1-yl]-1-(4-hydroxy-3-methoxyphenyl)-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-pyrrol-1-id-3-ylheptan-3-one
PubChem CID162794951
Molecular FormulaC47H47N2O7-
Molecular Weight751.90 g/mol
Exact Mass751.34
IUPAC Name(2R,5R,6R)-5-hydroxy-6-[(1R,4S)-6-hydroxy-5-methoxy-4-naphthalen-1-yl-1,4-dihydronaphthalen-1-yl]-1-(4-hydroxy-3-methoxyphenyl)-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-pyrrol-1-id-3-ylheptan-3-one
SMILESCNCc1cc(O)cc([C@@H](Cc2ccc(O)c(OC)c2)C(=O)C[C@@H](O)[C@H](Cc2cc[n-]c2)[C@H]2C=C[C@@H](c3cccc4ccccc34)c3c2ccc(O)c3OC)c1
InChIInChI=1S/C47H47N2O7/c1-48-26-30-19-32(24-33(50)20-30)39(21-28-11-15-41(51)45(23-28)55-2)43(53)25-44(54)40(22-29-17-18-49-27-29)36-12-13-37(46-38(36)14-16-42(52)47(46)56-3)35-10-6-8-31-7-4-5-9-34(31)35/h4-20,23-24,27,36-37,39-40,44,48,50-52,54H,21-22,25-26H2,1-3H3/q-1/t36-,37-,39+,40+,44+/m0/s1
InChIKeyJQCIVLKQMXYNKW-ACWGVCMJSA-N
XLogP7.64
TPSA142.58 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.90
LogP ≤ 57.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,5R,6R)-5-hydroxy-6-[(1R,4S)-6-hydroxy-5-methoxy-4-naphthalen-1-yl-1,4-dihydronaphthalen-1-yl]-1-(4-hydroxy-3-methoxyphenyl)-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-pyrrol-1-id-3-ylheptan-3-one with MolForge

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Related Compounds

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
(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
5-hydroxy-6-(6-hydroxy-5-methoxy-4-naphthalen-1-yl-1,4-dihydronaphthalen-1-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(1H-pyrrol-3-ylmethyl)heptan-3-one
CID 162925336
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
(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-[[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
(2S,5S)-5-hydroxy-7-[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)heptan-3-one
CID 163038006
(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
1,5-dihydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one
CID 163006488
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-5-hydroxy-6-[(1R,4S)-6-hydroxy-5-methoxy-4-naphthalen-1-yl-1,4-dihydronaphthalen-1-yl]-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,6R)-5-hydroxy-6-[(1R,4S)-6-hydroxy-5-methoxy-4-naphthalen-1-yl-1,4-dihydronaphthalen-1-yl]-1-(4-hydroxy-3-methoxyphenyl)-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-pyrrol-1-id-3-ylheptan-3-one (CID 162794951) is (2R,5R,6R)-5-hydroxy-6-[(1R,4S)-6-hydroxy-5-methoxy-4-naphthalen-1-yl-1,4-dihydronaphthalen-1-yl]-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,6R)-5-hydroxy-6-[(1R,4S)-6-hydroxy-5-methoxy-4-naphthalen-1-yl-1,4-dihydronaphthalen-1-yl]-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,6R)-5-hydroxy-6-[(1R,4S)-6-hydroxy-5-methoxy-4-naphthalen-1-yl-1,4-dihydronaphthalen-1-yl]-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)[C@H]2C=C[C@@H](c3cccc4ccccc34)c3c2ccc(O)c3OC)c1.
What is the InChIKey of (2R,5R,6R)-5-hydroxy-6-[(1R,4S)-6-hydroxy-5-methoxy-4-naphthalen-1-yl-1,4-dihydronaphthalen-1-yl]-1-(4-hydroxy-3-methoxyphenyl)-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-pyrrol-1-id-3-ylheptan-3-one?
The InChIKey is JQCIVLKQMXYNKW-ACWGVCMJSA-N. The full InChI is InChI=1S/C47H47N2O7/c1-48-26-30-19-32(24-33(50)20-30)39(21-28-11-15-41(51)45(23-28)55-2)43(53)25-44(54)40(22-29-17-18-49-27-29)36-12-13-37(46-38(36)14-16-42(52)47(46)56-3)35-10-6-8-31-7-4-5-9-34(31)35/h4-20,23-24,27,36-37,39-40,44,48,50-52,54H,21-22,25-26H2,1-3H3/q-1/t36-,37-,39+,40+,44+/m0/s1.
What are the key properties of (2R,5R,6R)-5-hydroxy-6-[(1R,4S)-6-hydroxy-5-methoxy-4-naphthalen-1-yl-1,4-dihydronaphthalen-1-yl]-1-(4-hydroxy-3-methoxyphenyl)-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-pyrrol-1-id-3-ylheptan-3-one?
(2R,5R,6R)-5-hydroxy-6-[(1R,4S)-6-hydroxy-5-methoxy-4-naphthalen-1-yl-1,4-dihydronaphthalen-1-yl]-1-(4-hydroxy-3-methoxyphenyl)-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-pyrrol-1-id-3-ylheptan-3-one has a molecular weight of 751.90 g/mol, XLogP of 7.64, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-5-hydroxy-6-[(1R,4S)-6-hydroxy-5-methoxy-4-naphthalen-1-yl-1,4-dihydronaphthalen-1-yl]-1-(4-hydroxy-3-methoxyphenyl)-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-pyrrol-1-id-3-ylheptan-3-one is sourced from PubChem (CID 162794951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).