(2R,5R,6S)-6-[(1R,4S)-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-(1H-pyrrol-3-yl)heptan-3-one

C47H47NO7 — CID 162791366

IUPAC(2R,5R,6S)-6-[(1R,4S)-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-(1H-pyrrol-3-yl)heptan-3-one
SMILESCCc1ccc2ccccc2c1[C@@H]1C=C[C@H]([C@H](Cc2cc[nH]c2)[C@H](O)CC(=O)[C@H](Cc2ccc(O)c(OC)c2)c2cccc(O)c2)c2ccc(O)c(OC)c21
InChIInChI=1S/C47H47NO7/c1-4-30-13-14-31-8-5-6-11-34(31)45(30)37-16-15-35(36-17-19-41(51)47(55-3)46(36)37)39(23-29-20-21-48-27-29)43(53)26-42(52)38(32-9-7-10-33(49)25-32)22-28-12-18-40(50)44(24-28)54-2/h5-21,24-25,27,35,37-39,43,48-51,53H,4,22-23,26H2,1-3H3/t35-,37-,38+,39-,43+/m0/s1
InChIKeySQEDBHGEEVRVIC-PASAOYIDSA-N
MW737.89 g/mol
LogP8.86
Rot. Bonds14

About (2R,5R,6S)-6-[(1R,4S)-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-(1H-pyrrol-3-yl)heptan-3-one

(2R,5R,6S)-6-[(1R,4S)-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-(1H-pyrrol-3-yl)heptan-3-one (PubChem CID 162791366) has the molecular formula C47H47NO7 and a molecular weight of 737.89 g/mol. Its IUPAC name is (2R,5R,6S)-6-[(1R,4S)-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-(1H-pyrrol-3-yl)heptan-3-one.

Molecular Properties

Compound Name(2R,5R,6S)-6-[(1R,4S)-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-(1H-pyrrol-3-yl)heptan-3-one
PubChem CID162791366
Molecular FormulaC47H47NO7
Molecular Weight737.89 g/mol
Exact Mass737.34
IUPAC Name(2R,5R,6S)-6-[(1R,4S)-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-(1H-pyrrol-3-yl)heptan-3-one
SMILESCCc1ccc2ccccc2c1[C@@H]1C=C[C@H]([C@H](Cc2cc[nH]c2)[C@H](O)CC(=O)[C@H](Cc2ccc(O)c(OC)c2)c2cccc(O)c2)c2ccc(O)c(OC)c21
InChIInChI=1S/C47H47NO7/c1-4-30-13-14-31-8-5-6-11-34(31)45(30)37-16-15-35(36-17-19-41(51)47(55-3)46(36)37)39(23-29-20-21-48-27-29)43(53)26-42(52)38(32-9-7-10-33(49)25-32)22-28-12-18-40(50)44(24-28)54-2/h5-21,24-25,27,35,37-39,43,48-51,53H,4,22-23,26H2,1-3H3/t35-,37-,38+,39-,43+/m0/s1
InChIKeySQEDBHGEEVRVIC-PASAOYIDSA-N
XLogP8.86
TPSA132.24 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.89
LogP ≤ 58.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,5R,6S)-6-[(1R,4S)-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-(1H-pyrrol-3-yl)heptan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5R,6S)-6-[(1R,4S)-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-(1H-pyrrol-3-yl)heptan-3-one?
The IUPAC name of (2R,5R,6S)-6-[(1R,4S)-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-(1H-pyrrol-3-yl)heptan-3-one (CID 162791366) is (2R,5R,6S)-6-[(1R,4S)-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-(1H-pyrrol-3-yl)heptan-3-one.
What is the SMILES notation for (2R,5R,6S)-6-[(1R,4S)-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-(1H-pyrrol-3-yl)heptan-3-one?
The canonical SMILES for (2R,5R,6S)-6-[(1R,4S)-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-(1H-pyrrol-3-yl)heptan-3-one is CCc1ccc2ccccc2c1[C@@H]1C=C[C@H]([C@H](Cc2cc[nH]c2)[C@H](O)CC(=O)[C@H](Cc2ccc(O)c(OC)c2)c2cccc(O)c2)c2ccc(O)c(OC)c21.
What is the InChIKey of (2R,5R,6S)-6-[(1R,4S)-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-(1H-pyrrol-3-yl)heptan-3-one?
The InChIKey is SQEDBHGEEVRVIC-PASAOYIDSA-N. The full InChI is InChI=1S/C47H47NO7/c1-4-30-13-14-31-8-5-6-11-34(31)45(30)37-16-15-35(36-17-19-41(51)47(55-3)46(36)37)39(23-29-20-21-48-27-29)43(53)26-42(52)38(32-9-7-10-33(49)25-32)22-28-12-18-40(50)44(24-28)54-2/h5-21,24-25,27,35,37-39,43,48-51,53H,4,22-23,26H2,1-3H3/t35-,37-,38+,39-,43+/m0/s1.
What are the key properties of (2R,5R,6S)-6-[(1R,4S)-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-(1H-pyrrol-3-yl)heptan-3-one?
(2R,5R,6S)-6-[(1R,4S)-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-(1H-pyrrol-3-yl)heptan-3-one has a molecular weight of 737.89 g/mol, XLogP of 8.86, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6S)-6-[(1R,4S)-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-(1H-pyrrol-3-yl)heptan-3-one is sourced from PubChem (CID 162791366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).