(1R,4R,5R,8R,11Z,13R,14R,17R,18R,19R)-11-benzylidene-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione

C37H50O3 — CID 166625169

IUPAC(1R,4R,5R,8R,11Z,13R,14R,17R,18R,19R)-11-benzylidene-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione
SMILESCC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)C/C(=C/c7ccccc7)C(=O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3=O
InChIInChI=1S/C37H50O3/c1-32(2)17-19-37-20-18-35(6)25(28(37)30(32)40-31(37)39)13-14-27-34(5)22-24(21-23-11-9-8-10-12-23)29(38)33(3,4)26(34)15-16-36(27,35)7/h8-12,21,25-28,30H,13-20,22H2,1-7H3/b24-21-/t25-,26+,27-,28+,30-,34+,35-,36-,37+/m1/s1
InChIKeyMKFIJUYLWWQJDS-QVASPMNBSA-N
MW542.80 g/mol
LogP8.67
Rot. Bonds1

About (1R,4R,5R,8R,11Z,13R,14R,17R,18R,19R)-11-benzylidene-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione

(1R,4R,5R,8R,11Z,13R,14R,17R,18R,19R)-11-benzylidene-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione (PubChem CID 166625169) has the molecular formula C37H50O3 and a molecular weight of 542.80 g/mol. Its IUPAC name is (1R,4R,5R,8R,11Z,13R,14R,17R,18R,19R)-11-benzylidene-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione.

Molecular Properties

Compound Name(1R,4R,5R,8R,11Z,13R,14R,17R,18R,19R)-11-benzylidene-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione
PubChem CID166625169
Molecular FormulaC37H50O3
Molecular Weight542.80 g/mol
Exact Mass542.38
IUPAC Name(1R,4R,5R,8R,11Z,13R,14R,17R,18R,19R)-11-benzylidene-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione
SMILESCC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)C/C(=C/c7ccccc7)C(=O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3=O
InChIInChI=1S/C37H50O3/c1-32(2)17-19-37-20-18-35(6)25(28(37)30(32)40-31(37)39)13-14-27-34(5)22-24(21-23-11-9-8-10-12-23)29(38)33(3,4)26(34)15-16-36(27,35)7/h8-12,21,25-28,30H,13-20,22H2,1-7H3/b24-21-/t25-,26+,27-,28+,30-,34+,35-,36-,37+/m1/s1
InChIKeyMKFIJUYLWWQJDS-QVASPMNBSA-N
XLogP8.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.80
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4R,5R,8R,11Z,13R,14R,17R,18R,19R)-11-benzylidene-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,8R,11Z,13R,14R,17R,18R,19R)-11-benzylidene-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione?
The IUPAC name of (1R,4R,5R,8R,11Z,13R,14R,17R,18R,19R)-11-benzylidene-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione (CID 166625169) is (1R,4R,5R,8R,11Z,13R,14R,17R,18R,19R)-11-benzylidene-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione.
What is the SMILES notation for (1R,4R,5R,8R,11Z,13R,14R,17R,18R,19R)-11-benzylidene-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione?
The canonical SMILES for (1R,4R,5R,8R,11Z,13R,14R,17R,18R,19R)-11-benzylidene-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione is CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)C/C(=C/c7ccccc7)C(=O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3=O.
What is the InChIKey of (1R,4R,5R,8R,11Z,13R,14R,17R,18R,19R)-11-benzylidene-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione?
The InChIKey is MKFIJUYLWWQJDS-QVASPMNBSA-N. The full InChI is InChI=1S/C37H50O3/c1-32(2)17-19-37-20-18-35(6)25(28(37)30(32)40-31(37)39)13-14-27-34(5)22-24(21-23-11-9-8-10-12-23)29(38)33(3,4)26(34)15-16-36(27,35)7/h8-12,21,25-28,30H,13-20,22H2,1-7H3/b24-21-/t25-,26+,27-,28+,30-,34+,35-,36-,37+/m1/s1.
What are the key properties of (1R,4R,5R,8R,11Z,13R,14R,17R,18R,19R)-11-benzylidene-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione?
(1R,4R,5R,8R,11Z,13R,14R,17R,18R,19R)-11-benzylidene-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione has a molecular weight of 542.80 g/mol, XLogP of 8.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,8R,11Z,13R,14R,17R,18R,19R)-11-benzylidene-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione is sourced from PubChem (CID 166625169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).