(5S)-12-[3-(ethylamino)phenyl]-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]dodecan-3-one

C38H47NO5 — CID 162834669

IUPAC(5S)-12-[3-(ethylamino)phenyl]-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]dodecan-3-one
SMILESCCNc1cccc(CCCCCCC[C@H](O)CC(=O)CCc2ccc(OC)c(OCc3ccc4cc(O)ccc4c3)c2)c1
InChIInChI=1S/C38H47NO5/c1-3-39-33-12-9-11-28(23-33)10-7-5-4-6-8-13-34(40)26-36(42)19-15-29-16-21-37(43-2)38(24-29)44-27-30-14-17-32-25-35(41)20-18-31(32)22-30/h9,11-12,14,16-18,20-25,34,39-41H,3-8,10,13,15,19,26-27H2,1-2H3/t34-/m0/s1
InChIKeyQQOYTHXPQDVULO-UMSFTDKQSA-N
MW597.80 g/mol
LogP8.40
Rot. Bonds19

About (5S)-12-[3-(ethylamino)phenyl]-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]dodecan-3-one

(5S)-12-[3-(ethylamino)phenyl]-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]dodecan-3-one (PubChem CID 162834669) has the molecular formula C38H47NO5 and a molecular weight of 597.80 g/mol. Its IUPAC name is (5S)-12-[3-(ethylamino)phenyl]-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]dodecan-3-one.

Molecular Properties

Compound Name(5S)-12-[3-(ethylamino)phenyl]-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]dodecan-3-one
PubChem CID162834669
Molecular FormulaC38H47NO5
Molecular Weight597.80 g/mol
Exact Mass597.35
IUPAC Name(5S)-12-[3-(ethylamino)phenyl]-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]dodecan-3-one
SMILESCCNc1cccc(CCCCCCC[C@H](O)CC(=O)CCc2ccc(OC)c(OCc3ccc4cc(O)ccc4c3)c2)c1
InChIInChI=1S/C38H47NO5/c1-3-39-33-12-9-11-28(23-33)10-7-5-4-6-8-13-34(40)26-36(42)19-15-29-16-21-37(43-2)38(24-29)44-27-30-14-17-32-25-35(41)20-18-31(32)22-30/h9,11-12,14,16-18,20-25,34,39-41H,3-8,10,13,15,19,26-27H2,1-2H3/t34-/m0/s1
InChIKeyQQOYTHXPQDVULO-UMSFTDKQSA-N
XLogP8.40
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.80
LogP ≤ 58.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-[3-(2-hydroxypropylamino)phenyl]dodecan-3-one
CID 163100795
(5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-(2-pentylphenyl)dodecan-3-one
CID 163102221
1-[3-[(8S)-12-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-8-hydroxy-10-oxododecyl]phenyl]-2-methylguanidine
CID 163083685
1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxy-12-phenyldodecan-3-one
CID 163098453
(5S,7S)-5-hydroxy-7-(2-hydroxyethyl)-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-phenyldodecan-3-one
CID 162826866
1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxyundecan-3-one
CID 162959059
5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-6-[3-hydroxy-6-(4-phenylbutyl)-4-(propylaminomethyl)cyclohexa-2,4-dien-1-yl]hexan-3-one
CID 162837075
(5S)-5-hydroxy-6-[(1S,6R)-3-hydroxy-4-(3-hydroxypropyl)-6-(4-phenylbutyl)cyclohexa-2,4-dien-1-yl]-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]hexan-3-one
CID 162961485
5-hydroxy-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-12-phenyldodecan-3-one
CID 163096577
(5S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-12-(2-pentylphenyl)dodecan-3-one
CID 162887606
(5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-6-[(1R,6R)-3-hydroxy-6-propylcyclohexa-2,4-dien-1-yl]hexan-3-one
CID 163069087
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
CID 167592723

Frequently Asked Questions

What is the IUPAC name of (5S)-12-[3-(ethylamino)phenyl]-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]dodecan-3-one?
The IUPAC name of (5S)-12-[3-(ethylamino)phenyl]-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]dodecan-3-one (CID 162834669) is (5S)-12-[3-(ethylamino)phenyl]-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]dodecan-3-one.
What is the SMILES notation for (5S)-12-[3-(ethylamino)phenyl]-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]dodecan-3-one?
The canonical SMILES for (5S)-12-[3-(ethylamino)phenyl]-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]dodecan-3-one is CCNc1cccc(CCCCCCC[C@H](O)CC(=O)CCc2ccc(OC)c(OCc3ccc4cc(O)ccc4c3)c2)c1.
What is the InChIKey of (5S)-12-[3-(ethylamino)phenyl]-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]dodecan-3-one?
The InChIKey is QQOYTHXPQDVULO-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H47NO5/c1-3-39-33-12-9-11-28(23-33)10-7-5-4-6-8-13-34(40)26-36(42)19-15-29-16-21-37(43-2)38(24-29)44-27-30-14-17-32-25-35(41)20-18-31(32)22-30/h9,11-12,14,16-18,20-25,34,39-41H,3-8,10,13,15,19,26-27H2,1-2H3/t34-/m0/s1.
What are the key properties of (5S)-12-[3-(ethylamino)phenyl]-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]dodecan-3-one?
(5S)-12-[3-(ethylamino)phenyl]-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]dodecan-3-one has a molecular weight of 597.80 g/mol, XLogP of 8.40, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-12-[3-(ethylamino)phenyl]-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]dodecan-3-one is sourced from PubChem (CID 162834669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).