(1R,4R,5R,11E,13R,19S)-4,5,9,9,13,20,20-heptamethyl-11-[[4-(4-pentylphenyl)phenyl]methylidene]-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one

C48H66O2 — CID 154808519

IUPAC(1R,4R,5R,11E,13R,19S)-4,5,9,9,13,20,20-heptamethyl-11-[[4-(4-pentylphenyl)phenyl]methylidene]-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one
SMILESCCCCCc1ccc(-c2ccc(/C=C3\C[C@@]4(C)C(CC[C@]5(C)C4CCC4C6[C@@H]7OC[C@@]6(CCC7(C)C)CC[C@]45C)C(C)(C)C3=O)cc2)cc1
InChIInChI=1S/C48H66O2/c1-9-10-11-12-32-13-17-34(18-14-32)35-19-15-33(16-20-35)29-36-30-45(6)38(44(4,5)41(36)49)23-24-47(8)39(45)22-21-37-40-42-43(2,3)25-27-48(40,31-50-42)28-26-46(37,47)7/h13-20,29,37-40,42H,9-12,21-28,30-31H2,1-8H3/b36-29+/t37?,38?,39?,40?,42-,45-,46+,47+,48+/m0/s1
InChIKeyCHRHRGYTBOPZBF-FXOBOQMWSA-N
MW675.05 g/mol
LogP12.54
Rot. Bonds6

About (1R,4R,5R,11E,13R,19S)-4,5,9,9,13,20,20-heptamethyl-11-[[4-(4-pentylphenyl)phenyl]methylidene]-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one

(1R,4R,5R,11E,13R,19S)-4,5,9,9,13,20,20-heptamethyl-11-[[4-(4-pentylphenyl)phenyl]methylidene]-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one (PubChem CID 154808519) has the molecular formula C48H66O2 and a molecular weight of 675.05 g/mol. Its IUPAC name is (1R,4R,5R,11E,13R,19S)-4,5,9,9,13,20,20-heptamethyl-11-[[4-(4-pentylphenyl)phenyl]methylidene]-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one.

Molecular Properties

Compound Name(1R,4R,5R,11E,13R,19S)-4,5,9,9,13,20,20-heptamethyl-11-[[4-(4-pentylphenyl)phenyl]methylidene]-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one
PubChem CID154808519
Molecular FormulaC48H66O2
Molecular Weight675.05 g/mol
Exact Mass674.51
IUPAC Name(1R,4R,5R,11E,13R,19S)-4,5,9,9,13,20,20-heptamethyl-11-[[4-(4-pentylphenyl)phenyl]methylidene]-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one
SMILESCCCCCc1ccc(-c2ccc(/C=C3\C[C@@]4(C)C(CC[C@]5(C)C4CCC4C6[C@@H]7OC[C@@]6(CCC7(C)C)CC[C@]45C)C(C)(C)C3=O)cc2)cc1
InChIInChI=1S/C48H66O2/c1-9-10-11-12-32-13-17-34(18-14-32)35-19-15-33(16-20-35)29-36-30-45(6)38(44(4,5)41(36)49)23-24-47(8)39(45)22-21-37-40-42-43(2,3)25-27-48(40,31-50-42)28-26-46(37,47)7/h13-20,29,37-40,42H,9-12,21-28,30-31H2,1-8H3/b36-29+/t37?,38?,39?,40?,42-,45-,46+,47+,48+/m0/s1
InChIKeyCHRHRGYTBOPZBF-FXOBOQMWSA-N
XLogP12.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.05
LogP ≤ 512.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,4R,5R,11E,13R,19S)-4,5,9,9,13,20,20-heptamethyl-11-[[4-(4-pentylphenyl)phenyl]methylidene]-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one with MolForge

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Related Compounds

(1R,4R,5R,11E,13R,19R)-4,5,9,9,13,20,20-heptamethyl-11-[[4-(4-pentylphenyl)phenyl]methylidene]-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one
CID 71700146
(1R,4R,5R,13R,19R)-11-(furan-2-ylmethylidene)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one
CID 171156927
(1R,4R,5R,11E,13R,19S)-11-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one
CID 154808521
ethyl 2-[(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-10-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ylidene]acetate
CID 171156931
(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one
CID 20975225
(1R,2'R,4R,5R,11R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-2'-phenylspiro[24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-11,1'-cyclopropane]-10-one
CID 71700149
(1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(4-chlorophenyl)methyl]-4,5,9,9,16,23,23-heptamethyl-27-oxa-11,12,13-triazaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene
CID 162677275
(1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(4-chlorophenyl)methyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene
CID 162643811
(1S,4S,5S,8R,14R,15S,18R,19S,20S)-4,5,9,9,14,21,21-heptamethyl-10,25-dioxahexacyclo[18.3.2.01,19.04,18.05,15.08,14]pentacosan-11-one
CID 11944909
(1S,4R,5R,8R,10R,11S,13S,14R,17R,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol
CID 124865369
(1R,3aR,5aR,5bS,7aR,10Z,11aS,11bR,13aR,13bR)-10-[(4-methoxyphenyl)methylidene]-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one
CID 125031649
(1R,4R,5R,13S,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol
CID 70121738

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,11E,13R,19S)-4,5,9,9,13,20,20-heptamethyl-11-[[4-(4-pentylphenyl)phenyl]methylidene]-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one?
The IUPAC name of (1R,4R,5R,11E,13R,19S)-4,5,9,9,13,20,20-heptamethyl-11-[[4-(4-pentylphenyl)phenyl]methylidene]-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one (CID 154808519) is (1R,4R,5R,11E,13R,19S)-4,5,9,9,13,20,20-heptamethyl-11-[[4-(4-pentylphenyl)phenyl]methylidene]-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one.
What is the SMILES notation for (1R,4R,5R,11E,13R,19S)-4,5,9,9,13,20,20-heptamethyl-11-[[4-(4-pentylphenyl)phenyl]methylidene]-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one?
The canonical SMILES for (1R,4R,5R,11E,13R,19S)-4,5,9,9,13,20,20-heptamethyl-11-[[4-(4-pentylphenyl)phenyl]methylidene]-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one is CCCCCc1ccc(-c2ccc(/C=C3\C[C@@]4(C)C(CC[C@]5(C)C4CCC4C6[C@@H]7OC[C@@]6(CCC7(C)C)CC[C@]45C)C(C)(C)C3=O)cc2)cc1.
What is the InChIKey of (1R,4R,5R,11E,13R,19S)-4,5,9,9,13,20,20-heptamethyl-11-[[4-(4-pentylphenyl)phenyl]methylidene]-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one?
The InChIKey is CHRHRGYTBOPZBF-FXOBOQMWSA-N. The full InChI is InChI=1S/C48H66O2/c1-9-10-11-12-32-13-17-34(18-14-32)35-19-15-33(16-20-35)29-36-30-45(6)38(44(4,5)41(36)49)23-24-47(8)39(45)22-21-37-40-42-43(2,3)25-27-48(40,31-50-42)28-26-46(37,47)7/h13-20,29,37-40,42H,9-12,21-28,30-31H2,1-8H3/b36-29+/t37?,38?,39?,40?,42-,45-,46+,47+,48+/m0/s1.
What are the key properties of (1R,4R,5R,11E,13R,19S)-4,5,9,9,13,20,20-heptamethyl-11-[[4-(4-pentylphenyl)phenyl]methylidene]-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one?
(1R,4R,5R,11E,13R,19S)-4,5,9,9,13,20,20-heptamethyl-11-[[4-(4-pentylphenyl)phenyl]methylidene]-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one has a molecular weight of 675.05 g/mol, XLogP of 12.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,11E,13R,19S)-4,5,9,9,13,20,20-heptamethyl-11-[[4-(4-pentylphenyl)phenyl]methylidene]-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one is sourced from PubChem (CID 154808519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).