(2S,4E,7R)-7,11-dimethyl-1-phenylmethoxy-2-(tritylamino)dodeca-4,10-dien-3-one

C40H45NO2 — CID 10555100

IUPAC(2S,4E,7R)-7,11-dimethyl-1-phenylmethoxy-2-(tritylamino)dodeca-4,10-dien-3-one
SMILESCC(C)=CCC[C@@H](C)C/C=C/C(=O)[C@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H45NO2/c1-32(2)18-16-19-33(3)20-17-29-39(42)38(31-43-30-34-21-8-4-9-22-34)41-40(35-23-10-5-11-24-35,36-25-12-6-13-26-36)37-27-14-7-15-28-37/h4-15,17-18,21-29,33,38,41H,16,19-20,30-31H2,1-3H3/b29-17+/t33-,38+/m1/s1
InChIKeyKGVJPQSJECOAOK-ZZKAXECJSA-N
MW571.81 g/mol
LogP9.05
Rot. Bonds16

About (2S,4E,7R)-7,11-dimethyl-1-phenylmethoxy-2-(tritylamino)dodeca-4,10-dien-3-one

(2S,4E,7R)-7,11-dimethyl-1-phenylmethoxy-2-(tritylamino)dodeca-4,10-dien-3-one (PubChem CID 10555100) has the molecular formula C40H45NO2 and a molecular weight of 571.81 g/mol. Its IUPAC name is (2S,4E,7R)-7,11-dimethyl-1-phenylmethoxy-2-(tritylamino)dodeca-4,10-dien-3-one.

Molecular Properties

Compound Name(2S,4E,7R)-7,11-dimethyl-1-phenylmethoxy-2-(tritylamino)dodeca-4,10-dien-3-one
PubChem CID10555100
Molecular FormulaC40H45NO2
Molecular Weight571.81 g/mol
Exact Mass571.35
IUPAC Name(2S,4E,7R)-7,11-dimethyl-1-phenylmethoxy-2-(tritylamino)dodeca-4,10-dien-3-one
SMILESCC(C)=CCC[C@@H](C)C/C=C/C(=O)[C@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H45NO2/c1-32(2)18-16-19-33(3)20-17-29-39(42)38(31-43-30-34-21-8-4-9-22-34)41-40(35-23-10-5-11-24-35,36-25-12-6-13-26-36)37-27-14-7-15-28-37/h4-15,17-18,21-29,33,38,41H,16,19-20,30-31H2,1-3H3/b29-17+/t33-,38+/m1/s1
InChIKeyKGVJPQSJECOAOK-ZZKAXECJSA-N
XLogP9.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.81
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4E,7R)-7,11-dimethyl-1-phenylmethoxy-2-(tritylamino)dodeca-4,10-dien-3-one?
The IUPAC name of (2S,4E,7R)-7,11-dimethyl-1-phenylmethoxy-2-(tritylamino)dodeca-4,10-dien-3-one (CID 10555100) is (2S,4E,7R)-7,11-dimethyl-1-phenylmethoxy-2-(tritylamino)dodeca-4,10-dien-3-one.
What is the SMILES notation for (2S,4E,7R)-7,11-dimethyl-1-phenylmethoxy-2-(tritylamino)dodeca-4,10-dien-3-one?
The canonical SMILES for (2S,4E,7R)-7,11-dimethyl-1-phenylmethoxy-2-(tritylamino)dodeca-4,10-dien-3-one is CC(C)=CCC[C@@H](C)C/C=C/C(=O)[C@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,4E,7R)-7,11-dimethyl-1-phenylmethoxy-2-(tritylamino)dodeca-4,10-dien-3-one?
The InChIKey is KGVJPQSJECOAOK-ZZKAXECJSA-N. The full InChI is InChI=1S/C40H45NO2/c1-32(2)18-16-19-33(3)20-17-29-39(42)38(31-43-30-34-21-8-4-9-22-34)41-40(35-23-10-5-11-24-35,36-25-12-6-13-26-36)37-27-14-7-15-28-37/h4-15,17-18,21-29,33,38,41H,16,19-20,30-31H2,1-3H3/b29-17+/t33-,38+/m1/s1.
What are the key properties of (2S,4E,7R)-7,11-dimethyl-1-phenylmethoxy-2-(tritylamino)dodeca-4,10-dien-3-one?
(2S,4E,7R)-7,11-dimethyl-1-phenylmethoxy-2-(tritylamino)dodeca-4,10-dien-3-one has a molecular weight of 571.81 g/mol, XLogP of 9.05, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4E,7R)-7,11-dimethyl-1-phenylmethoxy-2-(tritylamino)dodeca-4,10-dien-3-one is sourced from PubChem (CID 10555100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).