(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

C43H50O7 — CID 162961485

IUPAC(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
SMILESCOc1ccc(CCC(=O)C[C@@H](O)C[C@@H]2C=C(O)C(CCCO)=C[C@@H]2CCCCc2ccccc2)cc1OCc1ccc2cc(O)ccc2c1
InChIInChI=1S/C43H50O7/c1-49-42-20-15-31(23-43(42)50-29-32-13-16-35-25-38(45)19-17-34(35)22-32)14-18-39(46)28-40(47)26-37-27-41(48)36(12-7-21-44)24-33(37)11-6-5-10-30-8-3-2-4-9-30/h2-4,8-9,13,15-17,19-20,22-25,27,33,37,40,44-45,47-48H,5-7,10-12,14,18,21,26,28-29H2,1H3/t33-,37+,40-/m0/s1
InChIKeyQSSQEFQJYYTIJZ-BTAOKIIDSA-N
MW678.87 g/mol
LogP8.58
Rot. Bonds19

About (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

(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 (PubChem CID 162961485) has the molecular formula C43H50O7 and a molecular weight of 678.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162961485
Molecular FormulaC43H50O7
Molecular Weight678.87 g/mol
Exact Mass678.36
IUPAC Name(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
SMILESCOc1ccc(CCC(=O)C[C@@H](O)C[C@@H]2C=C(O)C(CCCO)=C[C@@H]2CCCCc2ccccc2)cc1OCc1ccc2cc(O)ccc2c1
InChIInChI=1S/C43H50O7/c1-49-42-20-15-31(23-43(42)50-29-32-13-16-35-25-38(45)19-17-34(35)22-32)14-18-39(46)28-40(47)26-37-27-41(48)36(12-7-21-44)24-33(37)11-6-5-10-30-8-3-2-4-9-30/h2-4,8-9,13,15-17,19-20,22-25,27,33,37,40,44-45,47-48H,5-7,10-12,14,18,21,26,28-29H2,1H3/t33-,37+,40-/m0/s1
InChIKeyQSSQEFQJYYTIJZ-BTAOKIIDSA-N
XLogP8.58
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.87
LogP ≤ 58.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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,7S)-5-hydroxy-7-(2-hydroxyethyl)-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-phenyldodecan-3-one
CID 162826866
(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)-12-[3-(ethylamino)phenyl]-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]dodecan-3-one
CID 162834669
(5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-(2-pentylphenyl)dodecan-3-one
CID 163102221
5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-[3-(2-hydroxypropylamino)phenyl]dodecan-3-one
CID 163100795
1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxy-12-phenyldodecan-3-one
CID 163098453
5-hydroxy-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-12-phenyldodecan-3-one
CID 163096577
1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxyundecan-3-one
CID 162959059
(5S,10S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-10-(hydroxymethyl)-12-phenyldodecan-3-one
CID 162896568
1-[3,4-bis(phenylmethoxy)phenyl]-6-hydroxyhexan-3-one
CID 157495437
1-[3-[(8S)-12-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-8-hydroxy-10-oxododecyl]phenyl]-2-methylguanidine
CID 163083685

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CCC(=O)C[C@@H](O)C[C@@H]2C=C(O)C(CCCO)=C[C@@H]2CCCCc2ccccc2)cc1OCc1ccc2cc(O)ccc2c1.
What is the InChIKey of (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?
The InChIKey is QSSQEFQJYYTIJZ-BTAOKIIDSA-N. The full InChI is InChI=1S/C43H50O7/c1-49-42-20-15-31(23-43(42)50-29-32-13-16-35-25-38(45)19-17-34(35)22-32)14-18-39(46)28-40(47)26-37-27-41(48)36(12-7-21-44)24-33(37)11-6-5-10-30-8-3-2-4-9-30/h2-4,8-9,13,15-17,19-20,22-25,27,33,37,40,44-45,47-48H,5-7,10-12,14,18,21,26,28-29H2,1H3/t33-,37+,40-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 678.87 g/mol, XLogP of 8.58, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162961485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).